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WOS: 000392195800004, PubMed ID: 27723665, Objective: Data regarding stroke prevention strategies in non-valvular atrial fibrillation (NVAF) are limited to vitamin K antagonists (VKAs). This study aimed to evaluate real-life stroke prevention strategies for NVAF patients in the era of non-VKA oral anticoagulants (NOACs). Methods: We established a cross-sectional, multicenter, nationwide registry of NVAF patients. All consecutive atrial fibrillation (AF) patients and without mechanical heart valves or rheumatic mitral stenosis (but including those with any degree of mitral regurgitation) were enrolled in the ReAl-life Multicenter Survey Evaluating Stroke Prevention Strategies (RAMSES Study; ClinicalTrials. gov identifier NCT02344901) in Turkey. Base-line demographic data, medical history, and medications prescribed for NVAF treatment were collected. Univariate analyses were performed for continuous variables, and the chi-square test was used for categorical variables. Results: In total, 6273 patients from 29 provinces of Turkey were enrolled in the study between February and May 2015, with the contribution of 83 investigators. The mean age was 69.6 +/- 10.7 years; 56% of the patients were females, and one-fifth of the patients had at least one comorbid disease, the most common being hypertension (69%). The mean CHA(2)DS(2)-VASc and HAS-BLED scores were 3.3 +/- 1.6 and 1.6 +/- 1.1, respectively. The rate of oral anticoagulant (OAC) therapy use was 72% (37% NOAC and 35% VKA). Conclusion: The RAMSES study showed a higher prevalence of OAC use among NVAF patients than that reported in previous studies. Although NOACs were preferred over VKAs in daily cardiology practice, there is a need for improved OAC therapies for NVAF patients.

The title compound, C11H6Cl2N2O2S, is a Schiff base that incorporates an N-bound 2,4-di­chloro­phenyl and a C-bound 5-nitro­thio­phene ring. The crystal structure features C—H⋯O hydrogen bonds and π–π stacking inter­actions. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results., The title compound, C11H6Cl2N2O2S, is a Schiff base that incorporates an N-bound 2,4-di­chloro­phenyl and a C-bound 5-nitro­thio­phene ring. The mol­ecule is approximately planar, the maximum deviation from the mean plane being 0.233 (4) Å for the C=N N atom. The dihedral angle between the benzene and thio­phene rings is 9.7 (2)°. The C=N double bond has an E configuration. The crystal structure features C—H⋯O hydrogen bonds,forming sheets parallel to (10-1), and π–π stacking inter­actions between symmetry-related thio­phene and benzene rings, in which the distance between adjacent ring centroids is 3.707 (4) Å, forming a three-dimensional supramolecular structure. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results.

Bu çalışmada kristal yapıları ve spektroskopik özellikleri deneysel olarak Kaliyaperumal ve ark., (2015) tarafından belirlenen 2-Amino-6-Metilpiridin Meta Metilbenzoik Asit [(2A6MP)+(3MBA)-] ve 2-Amino-6-Metilpiridin Para Metilbenzoik Asit [(2A6MP)+(4MBA)-] molekülleri ile ilgili kuantum mekanik ve moleküler modelleme yöntemleri kullanılarak teorik çalışmalar gerçekleştirilmiştir. Moleküllerin en düşük enerjili düzenlenişlerine ait bağ uzunlukları, bağ açıları, titreşim frekansları, Gaussian 03 paket programı kullanılarak, Hartree-Fock (HF) ve Yoğunluk Fonksiyon Teorisi (DFT) metotlarıyla ve 6-311++G, 6-31++G ve 6-311++G(d) temel setleri kullanılarak elde edilmiştir. Teorik çalışmalar sonucunda elde edilen bağ uzunlukları, bağ açıları ve titreşim frekanslarına ait sonuçlar Kaliyaperumal ve ark., (2015) tarafından elde edilen deneysel sonuçlar ile karşılaştırılmış IR sonuçlarının ayrıntılı analizi yapılmıştır. Kuantum mekanik hesaplama yöntemleri ile elde edilen moleküler geometriye ait bağ uzunlukları ve bağ açılarına ait değerlerin, X-ışınları ile elde edilmiş deneysel veriler ile uyum içerisinde olduğu görülmüştür. In this study, theoretical studies were carried out using quantum mechanical and molecular modelling methods related to 2-Amino-6-Methylpyridine Meta And Para Methyl Benzoic Acid molecules which has been experimentally determined crystal structures and spectroscopic properties by Kaliyaperumal et all., (2015). The bond lengths, bond angles and vibration frequencies of the lowest energy arrangements of the molecules were determined by the Hartree-Fock (HF) and Density Function Theory (DFT) methods using the Gaussian 03 packet program and by using 6-311++G, 6-31++G and 6-311++G(d) basis sets. The results of the theoretical studies on bond lengths, bond angles and vibration frequencies were compared with the experimental results obtained by experimentals and a detailed analysis of the IR results was made. It has been found that the values of the bond lengths and bond angles of the molecular geometry obtained by quantum mechanical calculation methods are in agreement with the experimental data obtained by X-rays. 69

SOYLU, MUSTAFA SERKAN/0000-0002-8440-1260; Akman, Ferdi/0000-0002-8838-1762 WOS: 000412176100019 The effective atomic numbers and electron densities for the pure elemental forms of gadolinium (Gd), dysprosium (Dy), erbium (Er), and ytterbium (Yb), and some of their selected complexes, were obtained from the measured total mass attenuation coefficients at 13.92, 17.75, 20.78, 26.34, and 59.54 keV photon energies using a high-resolution Si(Li) detector by adopting transmission geometry. The measured results were compared with two different theoretical results. Within experimental deviations, our data are in good agreement with the theoretical values. The obtained parameters were also interpreted with some selected chemical parameters. Bingol University Research FundBingol University [BAP-195-300-2015] This work was done with the support of the Bingol University Research Fund under Project No. BAP-195-300-2015 and the authors wish to thank Bitlis Eren University for supporting the Gaussian 09W and Gaussian 05 view software.

Bu yüksek lisans tez çalışmasında, 4,4'-bi-1,2,4-triazol grubu yapısına sahip Tetrakloro-4,4'-bi-1,2,4-triazol, Tetrabromo-4,4'-bi-1,2,4-triazol ve Tetraiyodo-4,4'-bi-1,2,4-triazol moleküllerinin en düşük enerjiye sahip oldukları durumları belirlenerek, bu moleküller için kuantum mekaniksel hesaplama yöntemleri yardımı ile bağ uzunlukları, bağ açıları, torsiyon açıları, titreşim frekansları hesaplanmış ve literatürde verilen deneysel ölçüm değerleri ile karşılaştırmaları yapılmıştır.Çalışmamızda, literatür de daha önce sentezi ve deneysel çalışması yapılmış olan Tetrakloro-4,4'-bi-1,2,4-triazol (1, TClBTr), Tetrabromo-4,4'-bi-1,2,4-triazol (2, TBrBTr) ve Tetraiyodo-4,4'-bi-1,2,4-triazol (3, TIBTr) moleküllerinin Gaussian 03W ve GausView 5 paket programları kullanılarak, moleküllerin geometrik optimizasyonları, titreşim frekansları ve PES taraması yapılmıştır.Bu şekilde elde edilen teorik sonuçlar ile deneysel sonuçlar karşılaştırıldığında aralarında iyi bir uyum olduğu gözlenmiş ve ayrıntılı olarak tartışılmıştır. In this thesis, the molecules of Tetrachloro-4,4'-bi-1,2,4-triazole, Tetrabromo-4,4'-bi-1,2,4-triazole and Tetraiodo-4,4'-bi-1,2,4-triazole which have structure of 4,4'-bi-1,2,4-triazole were determined that they have the lowest energy. For all these structures, vibrational frequencies, torsion angles, bond angles and bond lengths for the molecules were calculated by the help of quantum mechanical methods and comparisons with measured-experimental values that given in literature were done.In this study, the molecules of Tetrachloro-4,4'-bi-1,2,4-triazole (TClBTr), Tetrabromo-4,4'-bi-1,2,4-triazole (TBrBTr) ve Tetraiodo-4,4'-bi-1,2,4-triazole (TIBTr) of previously synthesized were made potential energy surface scaning, vibration frequencies, geometric optimizations by using Gaussian 03W and GausView 5 software packages.Compared with the theoretical and the experimental results were obtained, the result is that a good fit and achieved results are discussed in detail. 76

Bu çalışmamızda, daha önce Thanigaimani ve arkadaşları tarafından sentezlenen ve yapısı IR spektroskopisi yardımı ile incelenen, 2-amino-4-metil piridinyum izofitalat dihidrat ve 2-amino-5-metilpiridinyum hidrojen izofitalat moleküllerinin Gaussian 03W[9] paket programı yardımıyla elektronik yapı yöntemleri kullanılarak geometrik optimizasyonları yapılmıştır. Ayrıca DFT/B3LYP ve HF metodları yardımıyla her iki molekülün titreşim frekansları ve moleküler elektrostatik potansiyelleri de elde edilmiştir. Elde edilen teorik hesaplama sonuçlarının, deneysel olarak elde edilen sonuçlar ile karşılaştırmaları verilmiş ve tartışılmıştır. In this thesis, the geometry optimization of 2-Amino-4-methylpyridinium Isophthalate Dihydrate and 2-Amino-5-methylpyridinium Hydrogen Isophthalate molecules, which has been synthesized by Thanigaimani et all. and examined by IR methods, was made by using Gaussian 03W[9] software with electronic structure methods. In addition, Molecular Electrostatic Potential and the IR frequencies of both molecules were obtained by calculation methods. All of the calculations were made by the DFT/B3LYP and HF methods. The theoretical results were supported by the experimental results and were discussed. 60

Bu yüksek lisans tez çalışmasında, Schiff bazı olan C17H22N3O2 (I) ve C21H28BrFN3O (II) organik bileşiklerinin, tek kristal X-ışını yapı çözümü ve arıtımı, IR spektroskopisi ve kuramsal hesaplama yöntemleri kullanılarak incelenmiştir.İncelenen kristaller, Ondokuz Mayıs Üniversitesi Kimya Bölümünde sentezlenmiştir.Belirtilen kristaller için kırınım verileri Aksaray Üniversitesi Bilimsel ve Teknolojik Uygulama ve Araştırma Merkezinde bulunan Bruker AXS Difraktometresi ile toplanmıştır. Toplanan şiddet verilerinin analizi sonucunda kristallerin geometrik parametreleri ile molekül içi ve moleküller arası etkileşimleri elde edilmiştir.Deneysel olarak elde edilen sonuçların desteklenmesi için teorik hesaplamalarda Gaussian 03W paket programı kullanılmıştır. Moleküllere Yoğunluk Fonksiyoneli Kuramı ve Hartree-Fock Kuramı ile geometri optimizasyonu yapılarak moleküllerin titreşim frekansları hesaplanmıştır. Yoğunluk Fonksiyoneli Kuramı kullanılarak moleküllerin elektrostatik potansiyel haritaları ve öncü moleküler orbitalleri çizdirilmiştir.Bu şekilde elde edilen teorik sonuçlar ile deneysel sonuçlar karşılaştırıldığında aralarında iyi bir uyum olduğu gözlenmiş ve ayrıntılı olarak tartışılmıştır. In this MSc thesis, the structural and spectroscopic properties of the C17H22N3O2 (I) ve C21H28BrFN3O (II) organic complexes which have schiff base were investigated by single crystal X-ray Diffraction (XRD), Infrared Spectroscopy (IR) and theoretical calculation methods.Investated crystals were synthesized in Ondokuz Mayis University, Department of Chemistry. The diffraction data for the indicated crystals were collected by Bruker AXS diffractometer in the Scientific and Technological Research Center in Aksaray University. As a result of analysis of the collected intensity data, the geometric parameters, intramolecular and intermolecular interactions of these crystals are obtained.The theoretical calculations in Gaussian 03W software package is used to support the results obtained experimentally. The geometry optimization and vibrational frequencies of the molecules was calculated by the help of DFT and HF methods. The electrostatic potential maps and frontier molecular orbitals are plotted by using Density Functional Theory. Compared with the theoretical and the experimental results were obtained, the result is that a good fit and achieved results are discussed in detail. 127

Bu çalışmada, daha önce Hanuza ve arkadaşları tarafından sentezlenen ve yapıları X-ışınları ve IR spektroskopileri yardımı ile incelenen, 3-klor-2,6-dimetil-4-nitropiridin N-oksit ve 3-brom-2,6-dimetil-4-nitropiridin N-oksit moleküllerinin Gaussian 03W paket programı yardımıyla elektronik yapı yöntemleri kullanılarak geometri optimizasyonları yapılmıştır. Moleküllerin monomerik ve dimerik yapıları incelenmiştir. Ayrıca her iki molekülün titreşim frekansları ve moleküler elektrostatik potansiyelleri de hesaplama yoluyla elde edilmiştir. Bu hesaplamalar DFT/B3LYP ve HF metodları ile yapılmıştır. Elde edilen teorik sonuçlar deneysel sonuçlarla desteklenmiş ve ayrıntılı bir şekilde tartışılmıştır. In this thesis, the geometry optimization of 3-chloro- and 3-bromo-2,6-dimethyl-4-nitropyridine N-oxide molecules, which has been synthesized by Hanuza et all. and examined by XRD and IR methods, was made by using Gaussian 03W software with electronic structure methods. Monomeric and dimeric structures of the molecules were examined. In addition, Molecular Electrostatic Potential (MEP) and the IR frequencies of both molecules were obtained by calculation methods. All of the calculations were made by the DFT/B3LYP and HF methods. The theoretical results were supported by the experimental results and were discussed in detail. 83

The aim of the current study was to evaluate the effects of different concentrations of rainbow trout seminal plasma (RTSP) (0.1%, 1% and 10%) in extenders containing either egg yolk or lecithin for use in Awassi ram semen cryopreservation. Pooled sperm were diluted in a two-step dilution method to a final concentration of 1/5 (semen/extender) in egg yolk or lecithin extender containing no RTSP, 0.1%, 1% or 10% RTSP (v/v). Semen samples were assessed for sperm motility, plasma membrane integrity [hypoosmotic swelling test (HOST) and Hoechst 33258] and defective acrosomes [FITC-conjugated Pisum sativum agglutinin (PSA-FITC)] at the following five time points: after dilution with extender A; after equilibration; and post-thaw at 0 h, 3 h and 5 h. Malondialdehyde (MDA) was examined only after thawing. Freezing and thawing procedures (dilution, equilibration and post-thaw incubation at Oh, 3 h and 5 h) negatively affected the motility (P

The efficiency of medroxyprogesterone acetate (MAP) and fluorogestone acetate (FGA) sponges with or without PGF(2alpha) (cloprostenol) for synchronizing estrous in non-lactating does was investigated during the natural breeding season. Does were treated for 11 days with 60 mg MAP (n = 38) or 40 mg FGA (n = 32) sponges. All does also received intramuscular injections of 500 IU PMSG. In addition, 19 and 14 of the does synchronized with MAP and FGA respectively, were injected with 125 mug cloprostenol and the remaining does from both groups were injected with 1.5 ml of sterile saline solution, 48 h prior the sponge removal. Cervical artificial insemination (AI) with diluted fresh semen was performed at a fixed time (36 and 48 h) following progestagen withdrawal. The different groups estrous response for the first 12 6 h and within 66 h, time to onset and duration of the induced estrous, and pregnancy rate was found to be 52.6%, 92.9%, 20.6 +/- 0.8 h, 29.7 +/- 1.3 h, and 70.0%, respectively. There were significant differences between groups FGA/PMSG/PGF(2alpha) and MAP/PMSG in terms of the duration of induced estrous (P < 0.05) and between groups FGA/PMSG/PGF(2alpha) and FGA/PMSG in terms of estrous response at the first 12 +/- 6 h (P < 0.05). These results indicate that, the use of MAP/PMSG and FGA/PMSG intravaginal progestagen treatments with or without cloprostenol are equally efficient in synchronizing estrous in non-lactating hair goats during the natural breeding season.

Ulkuseven, Bahri/0000-0001-6342-1505; SOYLU, SERKAN M/0000-0002-8440-1260; Ozdemir, Namik/0000-0003-3371-9874 WOS: 000343337700119 PubMed: 25168237 The title thiosemicarbazidatodioxouranium(VI) compound was synthesized and characterized by FT-IR, NMR and UV-vis spectroscopies. Solid state structure of the compound was confirmed by X-ray crystallography. Besides, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the C, H, Cl, N, O, S atoms and SDD pseudo-potential for the U atom, and compared with the experimental data. Using the TD-DFT method, electronic absorption spectra of the compound have been predicted at same level. As a result, a good agreement is obtained between the experimental and theoretical ones. (C) 2014 Elsevier B.V. All rights reserved.

Bu tez çalışmasında o-hidroksi Schiff bazlarından türetilen, C15H13BrFNO2 ve C30H24I2N2O4 organik moleküllerinin, tek kristal X-ışını yapı çözümleri ve kuramsal hesaplama yöntemi ile elde edilen bazı özellikleri incelenmiştir.İncelenen kristaller, Ondokuz Mayıs Üniversitesi Fen Edebiyat Fakültesi Kimya Bölümü Organik Kimya Laboratuarında sentezlenmiştir. Bu kristallerin X-ışını kırınım verileri Oxford Xcalibur difraktometresi ile elde edilmiştir. Toplanan şiddet verilerinin analizi sonucunda, kristallerin geometrik parametreleri ile molekül içi ve moleküller arası etkileşimleri hakkında bilgi edinilmiştir. Kuramsal çalışmalarda Gaussian 03W ve GaussView 4.1.2 paket programları kullanılmıştır. Moleküllerin geometri optimizasyonu yoğunluk fonksiyonel kuramı yöntemi ile gerçekleştirilmiştir. Ayrıca moleküllerin titreşim frekansları ve moleküler elektrostatik potansiyelleri hesaplama yoluyla elde edilmiştir. Elde edilen teorik sonuçlar deneysel sonuçlarla desteklenmiş ve ayrıntılı bir şekilde tartışılmıştır. In this study, we investigated X-ray single crystal structure solutions and some properties obtained from the theoretical calculations, of C15H13BrFNO2 and C30H24I2N2O4 organic Schiff base molecules.These crystals were synthesized in the Organic Chemistry Laboratory of Chemical Department, Faculty of Art and Science, Ondokuz Mayıs University. For the specified crystals, the intensity data collected on Oxford Xcalibur diffractometer. The consequence of structure solutions, geometric parameters and intramolecular and intermolecular interactions of crystals were interpreted. The theoretical calculations were performed with Gaussian 03W and GaussView 4.1.2 programs. First, in order to determine most stable geometries for each molecules, the geometry optimization was performed with Density Functional Theory. In addition, in this study, some properties of molecules such as vibrational frequencies, molecular electrostatic potential surface, which are not obtained from X-ray single crystal structure solution, were calculated. 116

WOS: 000330081900034, Two new K+/Cu(II) and Zn(II) coordination polymers with pyridine-2,3-dicarboxylate (pydc), {K-2[Cu(mu-PYdc)(2)] center dot 3H(2)O}(n) (1) and {[Zn(mu-pydc)(H2O)(4-mim)] center dot H2O}(n) (2) (4-mim=4-methylimidazole) have been synthesized from zerovalent metal and characterized by IR, EPR spectroscopy, thermal analysis and single crystal X-ray diffraction techniques. In the sandwiched 3D anionic framework of 1, pydc ligands exhibit hexadentate coordination; tridentate coordination bond with Cu(II) and tridentate ionic interaction with K+ ions. {K2[Cu(mu-pydc)(2)] center dot 3H(2)O}(n) shows a rare topology consists of three dimensional (3,4,5)-connected network with the point symbol of {4(2).6}(2){4(2).8(4)}{4(3).6.8(6)}(2). The distorted square pyramidal geometry of 2 is completed with an nitrogen atom from 4-mim and aqua ligand to form a 1D polynuclear structure. The hydrogen bonds link the 1D chains into 3D architecture. The temperature dependent magnetic property of complex 1 has been studied. Complex 2 exhibits unusual yellow luminescence in the solid state at room temperature, Scientific and Technological Research Council of Turkey (TUBITAK) [109T201], This work has been supported by the Scientific and Technological Research Council of Turkey (TUBITAK, Project No: 109T201). The authors thank Mr. Mursel Arici for helpful discussions during the course of this work.

The aim of the present study was to evaluate the correlation between the routine semen analyses and sperm DNA integrity, as assesed by TUNEL in fresh semen of rams in Kivircik and Awassi breeds in breeding season. Semen was collected by electro-ejaculation five times every other day. For that purpose, 50 fresh ejaculates from 6 Kivircik and 4 Awassi rams were evaluated. The mean percentages of semen volume, concentration, mass activity, motility, acrosomal defects, HOST and DNA fragmentation of Kivircik and Awassi rams were 1.3 ml, 1.9 x109, 3.3 (0-5 scale), 72.6%, 13.2%, 73.6%, 16.2% and 1.0 ml, 1.9 x109, 3.3 (0-5 scale), 72.5%, 11.1%, 77.9%, 15.9%; respectively (P>0.05). Sperm DNA fragmentation was correlated adversely with semen volume (r=-0.329, P0.05), mass activity (r=-0.349, P0.05) and HOS test (r=-0.513, P0.05), mass aktivite (r = -0.349, P0.05) ve HOS testi (r= -0.513, P

The aim of the current study was to evaluate the effect of egg yolk and different soybean lecithin concentrations on the efficiency of ram semen cryopreservation and to test the fertilizing ability of frozen-thawed ram semen. Ejaculates with a thick consistency, rapid wave motion (3-5), and >70% initial motility were pooled. Pooled semen were then divided into four groups and diluted at 1/5 (semen/extender) with 1%, 3%, 6% lecithin (L1, L3 and L6) or 20% egg yolk (EY20) using the two-step dilution method. As expected, the results of the current study showed that both motility and the rates of defective acrosomes in sperm were negatively affected by the cryopreservation procedure (P0.05). The results of in vitro fertilization, as assessed by the rate of blastocyst formation, were more successful in the EY20 group than those noted in different lecithin groups. In conclusion, freezing ram semen with an extender containing egg yolk could yield better post-thaw sperm parameters and embryonic development compared to lecithin containing extenders. Bu çalışmanın amacı, yumurta sarısı ve farklı lesitin konsantrasyonlarının koç spermasının dondurulabilirliği üzerine etkisini değerlendirmek ve dondurup çözdürülen koç spermasının fertilizasyon yeteneğini tespit etmektir. Kitle hareketi (3-5) ve >%70 motiliteye sahip ejakülatlar birleştirildi (pooling). Pooling yapılan sperma dört gruba bölündü ve %1, %3, %6 (L1, L3 ve L6) lesitin veya %20 yumurta sarısı (EY20) içeren sulandırıcılar ile 1/5 (sperma/sulandırıcı) oranında iki aşamalı sulandırma yöntemi kullanılarak sulandırıldı. Bu çalışmanın sonucunda; motilite ve akrozomal bozukluk oranlarının dondurma prosedüründen olumsuz yönde etkilendiği tespit edildi (P0.05). Blastosist oranları bakımından değerlendirilen in vitro fertilizasyon sonuçlarına göre, EY20 grubunun farklı lesitin gruplarından daha başarılı olduğu tespit edildi. Sonuç olarak, yumurta sarısı içeren sulandırıcı ile dondurulan koç spermasının lesitin gruplarına göre eritme sonrası spermatolojik özellikler ve embriyonik gelişim bakımından daha üstün olduğu tespit edildi.

Bu doktora tez çalışmasında, Schiff bazı içeren bazı organik bileşiklerin kristal ve moleküler yapıları; X-ışını tek kristal yapıları tekniği, IR spektroskopisi ve kuantum mekaniksel hesaplama yöntemleri kullanılarak incelenmiştir. İncelenen C15H13N1O3Br2 (I), C16H15N1O2Br2 (II) ve C16H15N1O2Br2 (III) Schiff bazı organik bileşikleri Sinop Üniversitesi Kimya Bölümünde sentezlenmiştir. Belirtilen kristaller için kırınım verileri Aksaray Üniversitesi Bilimsel ve Teknolojik Uygulama ve Araştırma Merkezinde bulunan Bruker AXS difraktometresi ile toplanmış olup kristallerin yapıları OLEX 2 paket programı kullanılarak SHELXS-97 ve SHELXL-97 kristal yapı çözüm ve arıtım programları yardımı ile belirlenmiştir. Yapı çözümleri sonucunda kristallerin geometrik parametreleri ile molekül içi ve moleküller arası etkileşimleri hakkında bilgi edinilmiştir.Deneysel olarak elde edilen sonuçların desteklenmesi amacı ile teorik hesaplamalar Gaussian 03W paket programı kullanılarak yapılmıştır. Öncelikle moleküllere, Yoğunluk Fonksiyoneli kuramı ve Hartree Fock kuramı ile geometri optimizasyonu yapılmış ve optimize geometri üzerinden moleküllerin titreşim frekansları hesaplanmıştır. Yoğunluk Fonksiyoneli kuramı kullanılarak moleküllerin elektrostatik potansiyel haritaları ve öncü moleküler orbitalleri incelenmiştir. Kuramsal olarak elde edilen parametreler deneysel olarak elde edilen parametrelerle karşılaştırılmıştır. Teorik olarak elde edilen sonuçlar, deneysel sonuçlar ile karşılaştırıldığında aralarında iyi bir uyumun olduğu görülmektedir. In this PhD study, the crystal and molecular structures of some Schiff base including compounds were studied by the help of X-Ray diffraction thecniques, IR spectroscopy and Quantum mechanical calculation methods. C15H13N1O3Br2 (I), C16H15N1O2Br2 (II) ve C16H15N1O2Br2 (III) Schiff base organic compounds have been synthesized in the Chemistry Laboratory of Chemistry Department, Sinop University. For the presented single crystals, diffraction data were collected on a Bruker AXS diffractometer in the Aksaray University Scientific and Technological Research and Application Center. The crystal structures of the molecules were solved by SHELXS-97 and SHELXL-97 crystal structure determination and refinement programs incorporated in the Olex 2 package program. The consequence of structure solutions, geometric parameters, intramolecular and intermolecular interactions of crystals were interpreted.In order to support the experimental results, theoretical calculations have been obtained using Gaussian 03W software package program. First, in order to determine most stable geometries for each molecules, the geometry optimization was performed with both Hartree Fock methods and Density Functional Theory and vibrational frequencies of the optimized geometries were calculated. The electrostatic potential maps and a frontier molecular orbitals of the molecules were studied by using Density Functional Theory. Theoretically obtained parameters are compared with the parameters obtained experimentally. When the experimental and theoretical results were compared, it was seen that there has been a good agreement between them. 104

Dege, Necmi/0000-0003-0660-4721; SOYLU, SERKAN M/0000-0002-8440-1260 WOS: 000301059200017 PubMed: 22346988 In the title conpound, C16H12N2O2S, the 1-benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36 (6)degrees. The molecular conformation features a short C-H center dot center dot center dot N contact. There are no significant intermolecular contacts. Ondokuz Mayis UniversityOndokuz Mayis University; Giresun UniversityGiresun University The authors thank Ondokuz Mayis University and the Giresun University Research Fund for financial support of this study.

International audience; The aim of the present study was to investigate the suitability of the water test and hypo-osmotic swelling (HOS) test for analyzing honeybee semen. In particular, the relationships between these tests of the integrity of the sperm plasma membrane and tests of sperm motility and sperm viability were measured using SYBR-14/PI. To this end, semen was obtained from mature drones (16 days or older) collected from four colonies. The means of the per-drone sperm concentration, sperm motility, and live spermatozoa were 1.47 × 106, 76.0%, and 87.2%, respectively. The percentage of spermatozoa with swollen tails was 92.2% as measured with the water test. With the HOS tests at 50, 100, and 150 mOsm/kg, the percentages of spermatozoa with swollen tails were 94.2%, 90.5%, and 85.6%, respectively, after a 30-min incubation and 92.2%, 90.5%, and 88.0%, respectively, after a 60-min incubation. It was observed that subjecting honeybee spermatozoa to a hypo-osmotic solution resulted in clearly identifiable swollen-tail spermatozoa. The percentages of swollen-tail spermatozoa obtained using the water and HOS tests were higher than the percentages of viable and motile spermatozoa. Similar results were obtained using the water test and the HOS test at 50 mOsm/kg. It was concluded that HOS and water tests are suitable and simple measures of the functional integrity of the plasma membranes of bee spermatozoa, and they may be useful additions to standard methods of semen evaluation in mammals.

Bu çalışmada koordinasyon bileşikleri içeren bazı inorganik moleküllerin kristal yapıları ve moleküler özellikleri aydınlatılmaya çalışılmıştır. Orotik asit ve skuarik asit içeren yapılar X-ışını kırınımı yönteminden yararlanılarak çözülmüştür. In this study, crystal structures and molecular properties of two inorganic molecules containing coordination compounds are explained. Molecular structures of orotic acid and skuaric acid have been synthesized and characterized by using single crystal X-ray diffraction techniques. 72

SOYLU, SERKAN M/0000-0002-8440-1260; YESILEL, Okan Zafer/0000-0002-2284-1578; WOS: 000246085800033 PubMed: 16942909 The copper salt [Cu(H2O)(2)(imH)(4)]center dot Sq has been synthesized at room temperature. Crystal structure of the [Cu(H2O)(2)(imH)(4)]center dot Sq (Sq is squarete dianion (C4O42-) and imH is imidazole (C3H4N2)) complexes has been investigated by single-crystal X-ray diffraction analyses and the environment of copper ion has been identified by EPR. The single crystal is triclinic with the space group P1. The unit cell dimensions of the crystals are a=9.317 angstrom, b=9.958 angstrom, c= 12.130 angstrom, alpha=69.99 degrees, beta=76.61 degrees and gamma=78.13 degrees. The unit cell contains two molecules. The Cu(II) atom has an octahedral arrangement in which the Cu(II) ion lies on the inversion canter and is coordinated by four imidazole ligands with the equatorial plane and two water molecules with the octahedral axial. The complex shows a normal magnetic moment and the single crystal EPR spectra consist of two sets of four hyperfine lines of copper. The ground wave function of the hole of the Cu2+ is an admixture of d(x2-y2) and d(z2) states. (c) 2006 Elsevier B.V. All rights reserved.