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The 3-(p-Methylbenzyl)-4-(4-methylthiobenzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Schiff base was synthesized for investigated some theoretical properties. Firstly, the molecule was optimized with density functional theory (DFT) method and at the 6-311++G(d,p) basis set of Gaussian 09 program. From the optimized geometry of the molecule, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy and thermodynamics properties (heat capacity CV0, entropy S0 and enthalpy H0), electronic calculations (global hardness (η), electron affinity (A), electronegativity (χ), ionization potential (I), softness (σ)), dipole moments, bond lengths, bond angles, the mulliken charges, the molecular surface maps (molecular electrostatic potential (MEP), the electron density, MEP contour and the total density), the energy gap (ΔEgap = ELUMO-EHOMO), IR vibrational frequency, the electric dipole moment, the static polarizability (α) and the static first-order hyperpolarizability (β) values were calculated with B3LYP/ 6-311++G (d, p). Finally, the 1H NMR and 13C-NMR chemical shift values was calculated with gauge independent atomic orbital (GIAO) method. All theoretical spectral data were compared with experimental data obtained from the literature and regression analysis graphs were drawn.

In this study, 3-Benzyl-4-(3-ethoxy-2-(4-toluenesulfonlyoxy)-benzlyideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was theoretically investigated. Initialy, the molecule was optimized by using DFT(B3LYP)/6-31G(d, p) basis set. The molecule’s structural parameters (dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity , rotation constants, entropy , total energy, electronegativity, electron affinity, chemical softness and hardness), the energy gap (ΔEgap = ELUMO-EHOMO), mulliken atomic charges, the surface maps were calculated by using Gaussian09W program. 13C- NMR and 1H-NMR chemical shift values of molecule also were calculated by GIAO. In additon, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the veda4f program. Infrared spectra of molecul were formed according to obtained these values. The all spectroscopic and structural data of compounds were calculated by using 6-31G(d, p) basis set with density functional method (DFT/B3LYP) and compared with experimental values.

In the theoretical study, the 3-ethyl-4-(3-acetoxy-4-methoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-311G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. IR absorption frequencies of this compound were calculated with same method. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to DFT method are formed using theoretical infrared spectrum. The veda4f program was used in defining IR data which were calculated theoretically. The thermodynamic parameters, HOMO and LUMO energies, electronic properties, Mulliken atomic charges of titled compound has been investigated by using Gaussian 09W program. The spectroscopic data of this compound has been calculated by using 6-311G(d) basis set with density functional method (DFT/B3LYP) and compared with experimental values.

In this study, we reported a combined experimental and theoretical study on 3-n-propyl-4-(3-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by Uv-Vis, FT-IR spectra, 1H and 13C NMR. UV-visible absorption spectra and the stimulation contributions in UV-visible transitions were obtained with TD-DFT/B3LYP and TD-FF methods and 6-311G(d) polarizer set based on optimized structure. Calculated absorption wavelengths (λ), oscillator power (f) and excitation energies were compared with experimental values. The calculated IR data of compound were calculated in gas phase by using of 6-31G(d) basis set of B3LYP and HF methods and are multiplied with appropriate scala factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. The molecular geometry, gauge including atomic orbital (GIAO), Experimental and theoretical values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Obtained results indicate that there is a good agreement between the experimental and theoretical data. Also, HOMO-LUMO analyses properties, Mulliken’s atomic charges, dipole moment and total energy of the title compound in the ground state were investigated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-31G(d) basic set.

In this study, we reported a combined experimental and theoretical study on 3-ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by 1H and 13C NMR and FT-IR spectra. The molecular geometry, gauge including atomic orbital (GIAO), Experimental and theoretical values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via Sigma Plot program with regression coefficient of a and b constants. Also, the calculated IR data of compound were calculated in gas phase by using of 6-31G(d) basis set of B3LYP method and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. 1H and 13C NMR chemical shift values, vibrational frequencies and HOMO-LUMO analyses properties, Mulliken’s atomic charges, dipole moment and total energy of the title compound in the ground state were investigated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-31G(d) basic set. Obtained results indicate that there is a good agreement between the experimental and theoretical data.

In the present study, vibrational frequencies and gauge including atomic orbital (GIAO) 13C-NMR and 1H-NMR chemical shift values of 3‐(2/3/4‐pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones in the ground state have been calculated by using the density functional method (B3LYP) with 6-311G(d,p) basis set. The vibrational spectra of the title compounds which is calculated by DFT methods, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The title compounds have been studied theoretically in the 4000–400 cm-1 region and the assignment of all the observed bands were made. In the identification of calculated IR data was used the veda4f program. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. The calculated IR data of title compounds were calculated in gas phase by using of 6-311G(d,p) basis sets of B3LYP method and are multiplied with appropriate adjustment factors. Also, The 1H- and 13C- nuclear magnetic resonance chemical shifts values of 3‐(2/3/4‐pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thione molecules have been calculated by the gage including atomic orbital (GIAO) method. The calculated 13C-NMR and 1H-NMR chemical shift values compared with the experimental values. Experimental data were obtained from the literature. Furthermore, total static dipol moment (μ), the mean polarizability (), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (), of title compounds have been investigated by using B3LYP levels with the 6-311G(d,p) basis set.

In this study, 3-methyl-4-[4-methoxy-3-(p-toluenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was synthesized according to literature. Experimental data were obtained from the literature. The synthesized title compound was optimized by using B3LYP/6-311G(d,p) basis set. 1H-NMR and 13C-NMR spectral data values were calculated according to the method of gauge including atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) methods using the program package Gaussian G09W Software. Experimental and theoretical values were inserted into the graphic according to equitation of δexp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. Also, the calculated IR data of compound were calculated in gas phase by using of 6-311G(d,p) basis set of B3LYP method and are multiplied with appropriate adjustment factors. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. In the identification of calculated IR data was used the veda4f program. The calculated and experimental results were exhibited a very good agreement.

5-Merkapto-2-(3–metil–tiyofen-2–il-metiliden-amino)-1,3,4-tiyadiazol bileşiğisentezlenmiş ve IR, 1H-NMR ve 13C-NMR spektroskopikyöntemleri ile karakterize edilmiştir. Sentezlenen bileşiğin geometrikoptimizasyonu Gaussian G09W yazılımı kullanılarak DFT/B3LYP yöntemi ve6-311G+(d,p) temel seti yapılmıştır. Elde edilen optimize yapıdan molekülüngeometrik yapıları, titreşim dalga sayıları, 1H ve 13Cnükleer manyetik rezonans kimyasal kayma değerlerinin kuantum kimyasalhesaplamaları elde edilmiştir. Bu değerler ile deneysel spektroskopik değerlerkarşılaştırılmıştır. Teorik değerlerin deneysel değerleri desteklediğigözlemlenmiştir. İlaveten, ilgili bileşiğin, çizgisel olmayan optiközellikleri; tek nokta enerji hesabında polar hesapları yapılarakpolarizebilite ve hiperpolarizebilite değerleri hesaplanmıştır. Son olarak,Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplamenerjileri, iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık,moleküler sertlik ve elektronegatifliği aynı metotlar ve aynı set kullanılarakhesaplanmıştır., 5-Mercapto-2-(3-methyl-thiophene-2-yl-methylidenamino)-1,3,4-thiadiazolecompound was synthesized, and it was characterized by IR, 1H-NMRand 13C-NMR spectroscopic methods. Geometrical optimization of thesynthesized compound was carried out by DFT/B3LYP method and 6-311G+(d,p)basicsets by using Gaussian GO9W computer software. From the optimized structure,the geometric structures of the molecule, vibration wave numbers, quantumchemical calculations of 1H and 13C nuclear magneticresonance chemical shift values were obtained. These values were compared withexperimental spectroscopic values. It was observed that theoretical valuessupport the experimental values. Additionally, polarizability and hyperpolarizabilityvalues of non-linear optical characteristic of the related compounds werecalculated using polar calculations in single point energy account. Finally,Mulliken atomic charges, HOMO-LUMO energies, dipol moments, total energies,ionization potential, electron information, molecular softness, molecular stiffnessand electronegative characteristics were calculated by using the same methodsand same sets.

Inthis study, 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyaceticacide was optimized by using B3LYP/6-311G+(d,p) and HF/6-311G+(d,p) basis sets.Firstly, calculated IR data ofcompound were calculated in gas phase by using of 6-311G+(d,p) basis sets ofB3LYP and HF methods and are multiplied with appropriate adjustment factors.Theoretical infrared spectrums are formed from the data obtained according toB3LYP and HF methods. Experimental IR values and theoretical values werecompared. In the identification of calculated IR data was used the veda4fprogram. Also, 1H-NMR and 13C-NMR spectral data valueswere calculated according to the method of GIAO using the program packageGaussian G09W Software. Experimental and theoretical values were inserted intothe graphic according to equitation of δexp=a+b. δ calc. The standard errorvalues were found via SigmaPlot program with regression coefficient of a and bconstants. Furthermore, molecular structure, HOMO and LUMO energy analysis,total static dipol moment (μ), the mean polarizability (), theanisotropy of the polarizability (Δα), the mean first-order hyperpolarizability(), electronegativity (c), hardness (h), molecular electrostatic potential maps (MEP) andMulliken charges of 2-[3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl]-phenoxyaceticacide molecule have beeninvestigated by using B3LYP and HF levels with the 6-311G+(d,p) basis set.

Camsı karbon elektrot (GCE),3-Methyl-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (MDT)’nin fenol oksidasyonu ile 0.1 M destek elektrolit içinde modifiye olmuştur.Modifiye edilmiş yüzey, birkaç teknik kullanılarak ile karakterize edilmiştir.Hazırlanan yüzeyin kararlılığı gösterilmiştir. MDT ile modifye edilmiş GCE, suörneklerinde Cd(II) iyon analizi için kullanılmıştır. Derişim aralığı vedeteksiyon limiti sırasıyla 1.0×10-9 - 1.0×10-8 M ve 2.0×10-10 M, olarakbulunmuştur.Kadmiyum son yıllarda sadece insan yaşamınıdeğil doğa ve yaşam alanını da tehdit etmektedir. Ayrıca, toksik olmasındandolayı kadmiyum kullanımı genellikle azalmaktadır., Cadmiumis recently threatening not only the life of man but also nature and livingenvironment. In addition, cadmium usage is generally decreasing because it istoxic. 3-Methyl-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one(MDT) in 0.1 M supporting electrolyte was attached to glassy carbon electrode (GCE) by thephenol oxidation. The modified surface was investigated by severalmethods. The stability of the prepared surface was presented. The GCE with MDTwas utilized for Cd(II) ions analysis in water samples. The concentration rangeand the detection limit were 1.0×10-9-1.0×10-8 M and2.0×10-10 M, respectively.

In this paper, synthesized new 3-phenyl-4-(3-cinnamoyloxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-31G(d) and HF/6-31G(d) basis set. Starting from this optimized structure with 1H-NMR and 13C-NMR spectral data values according to GIAO method was calculated using the method of Gaussian G09W program package in gas phase and DMSO solvent. Theoretically and experimentally values were plotted according to δ exp=a. δ calc.+ b, Eq. a and b constants regression coefficients with a standard error values were found using the SigmaPlot program. According to obtained conclusions, theoritical and experimental values were seen to be compatible. In the theoretical part of study also, Theoretically calculated IR datas of synthesized new compound was calculated in gas phase by using of 6-31G(d) basis sets of B3LYP and HF methods and are multiplied with appropriate adjustment factors and the data obtained according to B3LYP and HF methods are formed using theoretical infrared spectrum. The identification of calculated IR data was used in veda4f program. Experimentally and theoretically UV-VIS values in ethanol were calculated and compared. Additionally, Titled compounds were found bond angles, bond lengths, dipole moments, the HOMO-LUMO energy and total energy of the molecule with mulliken charges from both methods., Bu çalışmada, sentezlenmiş yeni 3-fenil-4-(3-sinnamoiloksibenzilidenamino)-4,5- dihidro-1H-1,2,4-triazol-5-on B3LYP/6-31G(d) ve HF/6-31G(d) temel setleri kullanılarak optimize edilmiştir. Bu optimize yapıdan yola çıkılarak 1H-NMR ve 13C-NMR değerleri GIAO metoduna göre Gaussian G09W paket programı kullanılarak gaz fazında ve çözücüsünde hesaplanmıştır. Deneysel ve teorik olarak bulunan değerler δ exp=a. δ calc.+ b eşitliğine göre grafiğe geçirilmiş ve Sigmaplot programı kullanılarak a ve b sabitleri regresyon katsayısı ile standart hata değerleri bulunmuştur. Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorik kısmında ayrıca, sentezlenmiş yeni bileşiğin IR frekans değerleri B3LYP ve HF metodlarının 6-31G(d) temel seti kullanılarak gaz fazında hesaplanmış, elde edilen değerler uygun uyum faktörleri ile çarpılmıştır. Hesaplanan IR verilerinin tanımlanmasında veda4f programından yararlanılmıştır. Deneysel ve teorik olarak UV-VİS değerleri etanollü ortamda hesaplanmış ve mukayese edilmiştir. İlaveten, ilgili bileşiğin bağ açıları, bağ uzunlukları, mulliken yükleri, HOMO-LUMO enerjileri, dipol momentleri ve enerjileri aynı metodlar ve aynı set kullanılarak hesaplanmıştır.

5-Merkapto-2-(3–metil–tiyofen-2–il-metiliden-amino)-1,3,4-tiyadiazol bileşiğisentezlenmiş ve IR, 1H-NMR ve 13C-NMR spektroskopikyöntemleri ile karakterize edilmiştir. Sentezlenen bileşiğin geometrikoptimizasyonu Gaussian G09W yazılımı kullanılarak DFT/B3LYP yöntemi ve6-311G+(d,p) temel seti yapılmıştır. Elde edilen optimize yapıdan molekülüngeometrik yapıları, titreşim dalga sayıları, 1H ve 13Cnükleer manyetik rezonans kimyasal kayma değerlerinin kuantum kimyasalhesaplamaları elde edilmiştir. Bu değerler ile deneysel spektroskopik değerlerkarşılaştırılmıştır. Teorik değerlerin deneysel değerleri desteklediğigözlemlenmiştir. İlaveten, ilgili bileşiğin, çizgisel olmayan optiközellikleri; tek nokta enerji hesabında polar hesapları yapılarakpolarizebilite ve hiperpolarizebilite değerleri hesaplanmıştır. Son olarak,Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplamenerjileri, iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık,moleküler sertlik ve elektronegatifliği aynı metotlar ve aynı set kullanılarakhesaplanmıştır., 5-Mercapto-2-(3-methyl-thiophene-2-yl-methylidenamino)-1,3,4-thiadiazolecompound was synthesized, and it was characterized by IR, 1H-NMRand 13C-NMR spectroscopic methods. Geometrical optimization of thesynthesized compound was carried out by DFT/B3LYP method and 6-311G+(d,p)basicsets by using Gaussian GO9W computer software. From the optimized structure,the geometric structures of the molecule, vibration wave numbers, quantumchemical calculations of 1H and 13C nuclear magneticresonance chemical shift values were obtained. These values were compared withexperimental spectroscopic values. It was observed that theoretical valuessupport the experimental values. Additionally, polarizability and hyperpolarizabilityvalues of non-linear optical characteristic of the related compounds werecalculated using polar calculations in single point energy account. Finally,Mulliken atomic charges, HOMO-LUMO energies, dipol moments, total energies,ionization potential, electron information, molecular softness, molecular stiffnessand electronegative characteristics were calculated by using the same methodsand same sets.

3-Alkil(aril)-4-amino-4,5-dihidro-1H-1,2,4-triazol-5-on (2) bileşiklerinin, 3-metoksi-4-sinnamoiloksibenzaldehid (3) ile reaksiyonları sonucunda dokuz yeni 3-alkil(aril)-4-(3-metoksi-4-sinnamoiloksi)-benzilidenamino-4,5-dihidro-1H-1,2,4-triazol5-on (4) bileşikleri sentezlendi. Yeni dokuz adet bileşiğin yapısı IR, 1H-NMR, 13C-NMR ve UV spektrum verileri ile aydınlatıldı. Sentezlenen bileşiklerin in vitro antioksidan aktiviteleri üç farklı yöntemle analiz edildi. Ayrıca, çözücülerin ve moleküler yapının asitlik üzerine etkisini incelemek için, 4 bileşikleri dört farklı çözücüde (izopropil alkol, tert-butil alkol, aseton ve N,Ndimetilformamid) tetrabutilamonyum hidroksid ile potansiyometrik metotla titre edildi. HNP ve pKa değerlerinin çözücüye ve4,5-dihidro-1H-1,2,4-triazol-5-on yapısında C-3 pozisyonundaki substutiente bağlı değiştiği gözlendi., Nine new 3-alkyl(aryl)-4-(3-methoxy-4-cinnamoyloxy)benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-ones (4) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (2) with 3-methoxy-4-cinnamoyloxybenzaldehyde (3). The structures of new nine compounds were established from IR, 1H-NMR, 13C-NMR and UV spectral data. The synthesized compounds were analyzed for their in vitro potential antioxidant activities in three different methods. In addition, to investigate the effects of solvents and molecular structure upon acidity compounds 4 were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents (isopropyl alcohol, tert-butyl alcohol, acetone and N,N-dimethylformamide).

In this theoretical and experimental study, the geometric parameters (bond lengths and ligand angles), vibrational frequencies, 1H-NMR and 13C-NMR spectral values and nonlinear optical (NLO) properties of the molecule of 2-(3-hydroxy-4-methoxybenzylideneamino)-5-mercapto-1,3,4-thiadiazole have been carried out. Firstly, the 2- (3-hydroxy-4-methoxybenzylideneamino) -5-mercapto-1,3,4-thiadiazole molecule was optimized using the B3LYP/HF 6-311G+(d,p) basic sets. The 1H-NMR and 13C-NMR chemical shift values of the GIAO method were calculated using the Gaussian G09W program package in DMSO phase starting from the optimized structure. Molecular vibration wave numbers were examined by using the basic set of 6-311G+(d,p) according to density function theories using HF and B3LYP standard. FT-IR (100-4000 cm-1) vibration frequencies of the relevant compound were recorded. Vibration frequencies obtained in B3LYP and HF methods were compared with experimental values and it has been observed that the closest results to experimental values were B3LYP data. Additionally, electronic properties such as HOMO and LUMO energies, molecular electrostatic potential, electron affinity, ionization potential, molecular softness, molecular stiffness, electronegativity, dipole moments and total energies of the synthesized new compound were calculated using the same set and methods., Bu çalışmada, 2-(3-hidroksi-4-metoksibenzilidenamino)-5-merkapto-1,3,4-tiyadiazol molekülünün geometrik parametreleri (bağ uzunlukları ve bağ açıları), titreşim frekansları, 1H-NMR ve 13C-NMR spektral değerleri ve doğrusal olmayan optik (NLO) özellikleri üzerine teorik ve deneysel bir çalışma gerçekleştirilmiştir. Öncelikle, 2-(3-hidroksi-4-metoksibenzilidenamino)-5-merkapto-1,3,4-tiyadiazol B3LYP/HF 6-311G+(d,p) temel setleri kullanılarak optimize edilmiştir. GIAO yöntemine göre 1H-NMR ve 13C-NMR kimyasal kayma değerleri optimize edilmiş yapıdan başlanarak DMSO fazında Gaussian G09W program paketi kullanılarak hesaplanmıştır. Molekülün titreşim dalga sayıları HF ve B3LYP standardı kullanılarak yoğunluk fonksiyonu teorilerine göre 6-311G+(d,p) temel seti vasıtasıyla incelenmiştir. İlgili bileşiğin FT-IR (100-4000 cm-1) titreşim frekansları kaydedilmiştir. B3LYP ve HF yöntemlerinde elde edilen titreşim frekansları deneysel değerler ile mukayese edilmiş ve deneysel değerlere en yakın sonuçların B3LYP verilerinin olduğu gözlemlenmiştir. Ek olarak, sentezlenmiş yeni bileşiğin HOMO ve LUMO enerjileri, moleküler elektrostatik potansiyeli, elektron ilgisi, iyonlaşma potansiyeli, moleküler yumuşaklık, moleküler sertlik, elektronegatiflik, dipol momentleri ve toplam enerjileri gibi elektronik özellikleri aynı set ve yöntemler kullanılarak hesaplanmıştır.

3-Benzyl-4-[3-(3-nitrobenzoxy)-4-methoxybenzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-onewere synthesized by the reaction of 3-benzyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-onewith 3-nitrobenzoxy-4-methoxybenzaldehyde. The molecule has been optimizedusing B3LYP/631G (d,p) and HF/631G (d,p) basis set. Starting from thisoptimized structure with 1H-NMR and 13C-NMR and IRspectral data values according to GIAO method was calculated using the methodof Gaussian G09W program package in gas phase. Theoretically and experimentallyvalues were plotted according to exp =a +b. δ calc Eq. a and b constantsregression coefficients with a standard error values were found using theSigmaPlot program. Theoretically calculated IR data are multiplied withappropriate adjustment factors and the data obtained according to HF and DFTmethod are formed using theoretical infrared spectrum. The identificationof calculated IR data was used in veda4fprogram. Experimentally and theoretically UV-vis values in ethanol werecalculated and compared. Additionally, the HOMO-LUMO energy of the moleculeobtained from both methods was described.

In this study, the characterization 2-N-formylaminothiophenol has been carried out by quantumchemical method and vibrational spectral techniques. For this purpose, firstly studied compound has been optimizedusing B3LYP and HF method 6-311G++(d,p) the basic set). The values calculated IR frequencies using the samemethods and the basic set of 2-formylaminothiophenol were calculated using Gaussian 09W computer program ingas phase. The founded values are multiplied by appropriate adjustment factors. Theoretical infrared spectrumswere obtained according to HF and B3LYP methods. Ved4f program was used for theoretically identification ofcalculated IR data. Also, 13C-NMR and 1H-NMR chemical shift values according to the method GIAO by obtainedoptimized structure were calculated in DMSO solvent. Theoretically and experimentally obtained values accordingto exp=a+b. δ calc Eq. were plotted by the SigmaPlot program. In the theoretical part of the study, UV-vis values inethanol were theoretically calculated using Time Dependent-Density Functional Theory (TD-DFT). Additionally,the title compound was found bond angles, bond lengths, the dipole moments, mulliken charges, HOMO-LUMOenergy, total energy of the molecule, ionization potential, electron affinity, molecular softness, molecular hardnessand electronegativity. Finally, non-linear optical properties of the relevant compound; polarity calculations weremade in single point energy calculation, and the polarizability, hyperpolarizability values were calculated., Bu çalışmada, 2-N-formilaminotiyofenol bileşiğinin teorik spektroskopik özellikleri incelenerek bazıdeneysel verilerle mukayese edilmiştir. Bu amaçla, öncelikle çalışılan bileşik B3LYP, HF yöntemleri ve 6-311G++(d,p)temel seti kullanılarak optimize edilmiştir. Elde edilen optimize yapı yardımıyla GIAO metoduna göre 1H-NMR ve13C-NMR kimyasal kayma değerleri Gaussian G09W programı vasıtasıyla gaz fazında hesaplanmıştır. δ exp=a+b.δ calc. eşitliğine göre teorik değerler ile deneysel veriler SigmaPlot programı kullanılarak grafiğe geçirilmiştir.Elde edilen sonuçlara göre teorik verilerin deneysel verilerle uyumlu oldukları görülmüştür. Çalışmanın teorikkısmında ayrıca, aynı metodlar ve temel set kullanılarak sentezlenen bileşiğin IR frekans değerleri hesaplanmış,bulunan değerler belirli uyum faktörleri ile çarpılmıştır. Teorik infrared spektrumları HF ve B3LYP yöntemlerinegöre elde edilmiştir. UV-vis değerleri de etanollü ortamda teorik olarak hesaplanmıştır. İlaveten, molekülün bağuzunlukları, bağ açıları, Mulliken atomik yükleri, HOMO-LUMO enerjileri, dipol momentleri, toplam enerjileri,iyonlaşma potansiyeli, elektron ilgisi, moleküler yumuşaklık, moleküler sertlik ve elektronegatifliği aynı metodlarve aynı set kullanılarak hesaplanmıştır. Son olarak, ilgili bileşiğin, çizgisel olmayan optik özellikleri; tek noktaenerji hesabında polar hesapları yapılarak polarizebiliteleri, hiperpolarizebilite değerleri hesaplanmıştır.