19 results on '"Subashchandrabose, S."'
Search Results
2. Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane.
- Author
-
Subashchandrabose, S., Thanikachalam, V., Manikandan, G., Saleem, H., and Erdogdu, Y.
- Subjects
- *
PROPANE , *CHEMICAL synthesis , *RAMAN spectra , *GAS phase reactions , *MOLECULAR structure , *DENSITY functional theory , *VIBRATIONAL spectra - Abstract
Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT-Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) level of basis set, wherein the molecule was subjected to conformational analysis. Thus the identified stable structure utilized for the calculations such as geometry optimization, vibrational behavior, hyperpolarizability analysis, natural bond orbital analysis, band gap, chemical hard/softness and stability. Geometry of BAMTP has been discussed elaborately with related crystal data. The results found from experimental and theoretical methods were reported herewith. [ABSTRACT FROM AUTHOR]
- Published
- 2016
- Full Text
- View/download PDF
3. Vibrational studies on (E)-1-((pyridine-2-yl)methylene)semicarbazide using experimental and theoretical method.
- Author
-
Subashchandrabose, S., Ramesh Babu, N., Saleem, H., and Syed Ali Padusha, M.
- Subjects
- *
PYRIDINE , *VIBRATIONAL spectra , *CHEMISTRY experiments , *ORGANIC synthesis , *FOURIER transform infrared spectroscopy - Abstract
The (E)-1-((pyridine-2-yl)methylene)semicarbazide (PMSC) was synthesized. The experimental and theoretical study on molecular structure and vibrational spectra were carried out. The FT-IR (400–4000 cm −1 ), FT-Raman (50–3500 cm −1 ) and UV–Vis (200–500 nm) spectra of PMSC were recorded. The geometric structure, conformational analysis, vibrational wavenumbers of PMSC in the ground state have been calculated using B3LYP method of 6-311++G(d,p) basis set. The complete vibrational assignments were made on the basis of TED, calculated by SQM method. The Non-linear optical activity was measured by means of first order hyperpolarizability calculation and π-electrons of conjugative bond in the molecule. The intra-molecular charge transfer, mode hyperconjugative interaction and molecular stabilization energies were calculated. The band gap energies between occupied and unoccupied molecular orbitals were analyzed; it proposes lesser band gap with more reactivity. To understand the electronic properties of this molecule the Mulliken charges were also calculated. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
- View/download PDF
4. Vibrational spectroscopy investigation and density functional theory calculations on (E)-N′-(4-methoxybenzylidene) benzohydrazide.
- Author
-
Saleem, H., Subashchandrabose, S., Ramesh Babu, N., and Syed Ali Padusha, M.
- Subjects
- *
BENZYLIDENE compounds , *HYDRAZIDES , *SCHIFF bases , *VIBRATIONAL spectra , *DENSITY functional theory , *FOURIER transform infrared spectroscopy , *HYPERCONJUGATION - Abstract
The FT-IR, FT-Raman and UV–Vis spectra of the Schiff base compound (E)-N′-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO’s) and its energy gap were studied. The first order hyperpolarizability ( β 0 ) and related properties ( β , α 0 , Δ α ) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory. [ABSTRACT FROM AUTHOR]
- Published
- 2015
- Full Text
- View/download PDF
5. Synthesis and structural characterization of (E)-N′-((Pyridin-2-yl)methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DFT methods.
- Author
-
Ramesh Babu, N., Subashchandrabose, S., Padusha, M. Syed Ali, Saleem, H., Manivannan, V., and Erdoğdu, Y.
- Subjects
- *
CHEMICAL synthesis , *MOLECULAR structure , *X-ray diffraction , *FOURIER transform infrared spectroscopy , *RAMAN spectra , *DENSITY functional theory , *METHYLENE group - Abstract
Highlights: [•] Synthesis of (E)-N 1-((Pyridin-2-yl) methylene) benzohydrazide (PMBH). [•] A vibrational analysis by FT-IR, FT-Raman and TED. [•] The crystal structure of the compound analyzed. [•] The band gap energy is studied using HOMO and LUMO. [•] Molecular electrostatic potential of PMBH was carried out. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF
6. Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods.
- Author
-
Ramesh Babu, N., Subashchandrabose, S., Syed Ali Padusha, M., Saleem, H., and Erdoğdu, Y.
- Subjects
- *
HYDRAZONE derivatives , *DENSITY functional theory , *FURFURAL , *NATURAL orbitals , *NONLINEAR optics , *CHEMICAL synthesis - Abstract
Highlights: [•] Total energy distribution analysis. [•] Natural bond orbital analysis. [•] Non-linear optical behavior hydrazone derivatives. [•] Band gap energy. [•] Molecular electrostatic potential. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF
7. Vibrational and conformational analysis on-N 1-N 2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine.
- Author
-
Subashchandrabose, S., Meganathan, C., Erdoğdu, Y., Saleem, H., Jajkumar, C., and Latha, P.
- Subjects
- *
BENZENE , *VIBRATIONAL spectra , *CONFORMATIONAL analysis , *CARBENES , *DIAMINES , *MOLECULAR structure , *BAND gaps - Abstract
Highlights: [•] Structural properties of NBPMB. [•] TED. [•] NBO analysis. [•] NLO. [•] Band gap energy. [ABSTRACT FROM AUTHOR]
- Published
- 2013
- Full Text
- View/download PDF
8. FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid
- Author
-
Saleem, H., Subashchandrabose, S., Erdogdu, Y., Thanikachalam, V., and Jayabharathi, J.
- Subjects
- *
PROPIONIC acid , *CONFORMATIONAL analysis , *HYDROGEN bonding , *FOURIER transform infrared spectroscopy , *ELECTRON distribution , *BAND gaps , *RAMAN effect - Abstract
Abstract: The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters were calculated by using B3LYP/6-31G(d,p) basis set. The hyperconjugative interaction energy (E (2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. First order hyperpolarizability (β 0) was calculated. The band gap energy was analyzed by UV–Visible recorded spectra and compared with theoretical band gap TD-DFT/B3LYP/6-31G(d,p) values. The intra-molecular hydrogen bonding interaction was identified between nitrogen and hydroxyl hydrogen (N⋯Himple-para> [Copyright &y& Elsevier]
- Published
- 2013
- Full Text
- View/download PDF
9. Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid
- Author
-
Subashchandrabose, S., Saleem, H., Erdogdu, Y., Dereli, Ö., Thanikachalam, V., and Jayabharathi, J.
- Subjects
- *
MOLECULAR structure , *VIBRATIONAL spectra , *POLARIZABILITY (Electricity) , *CARBOXYLIC acids , *ORGANIC synthesis , *SPECTRUM analysis - Abstract
Abstract: The (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid (E)-2HBAMBA was synthesized. The FT-IR, FT-Raman and UV–vis spectra have been recorded and characterized. Theoretical wavenumbers along with IR and Raman intensities were calculated using B3LYP/6-31G(d,p) level and total energy distribution (TED) of the various normal mode of vibrations were also studied. The conformational analysis was performed for a stable conformer by selecting the dihedral angles and the optimized bond parameters were calculated for the stable structure. Effect of intramolecular interactions is calculated by changing the orientation of hydroxyl hydrogen. To know the charge transfer while changing the hydroxyl group hydrogen orientation, the NBO analysis was performed. Using the same level of calculation, the electronic charge transfers were calculated and compared. [Copyright &y& Elsevier]
- Published
- 2012
- Full Text
- View/download PDF
10. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method
- Author
-
Subashchandrabose, S., Saleem, H., Erdogdu, Y., Rajarajan, G., and Thanikachalam, V.
- Subjects
- *
FOURIER transform infrared spectroscopy , *SPECTRAL energy distribution , *PIPERIDINE , *DENSITY functionals , *CHEMICAL equilibrium , *RAMAN effect , *ENERGY bands - Abstract
Abstract: FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π–π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. [Copyright &y& Elsevier]
- Published
- 2011
- Full Text
- View/download PDF
11. Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method
- Author
-
Subashchandrabose, S., Krishnan, Akhil R., Saleem, H., Parameswari, R., Sundaraganesan, N., Thanikachalam, V., and Manikandan, G.
- Subjects
- *
TRIAZOLES , *DENSITY functionals , *VIBRATIONAL spectra , *METHANE , *MOLECULAR structure , *MOLECULAR orbitals , *CHARGE transfer , *FOURIER transform infrared spectroscopy - Abstract
Abstract: In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane (BAMTM). The FT-Raman and FT-IR spectra of BAMTM were recorded in the solid phase. The molecular geometry, harmonic vibrational frequencies and bonding features of BAMTM in the ground state have been calculated by using density functional method (B3LYP) with standard 6-31G(d, p) basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed which show good agreement with recorded spectra. [ABSTRACT FROM AUTHOR]
- Published
- 2010
- Full Text
- View/download PDF
12. FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO–LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
- Author
-
Subashchandrabose, S., Krishnan, Akhil R., Saleem, H., Thanikachalam, V., Manikandan, G., and Erdogdu, Yusuf
- Subjects
- *
MOLECULAR structure , *MOLECULAR orbitals , *FOURIER transform infrared spectroscopy , *NUCLEAR magnetic resonance spectroscopy , *HYDROGEN fluoride , *DENSITY functionals , *CHEMICAL bonds , *THERMODYNAMICS - Abstract
Abstract: A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) ethane (BAMTE). The FT-IR and FT-Raman spectra of BAMTE were recorded in the solid phase. The molecular geometry and vibrational frequencies of BAMTE in the ground state have been calculated by using the ab initio HF (Hartree–Fock) and density functional methods (B3LYP) invoking 6-311++G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of BAMTE with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree–Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The thermodynamic functions and atomic charges of the title compound was also performed at HF/B3LYP/6-311++G(d,p) level of theories. A detailed interpretation of the FT-IR, FT-Raman, NMR spectra of BAMTE was also reported. The theoretical spectrograms for Infrared and Raman spectra of the title molecule have been constructed. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted. [ABSTRACT FROM AUTHOR]
- Published
- 2010
- Full Text
- View/download PDF
13. Synthesis and characterization of poly indole-iron oxide nanoparticles for biomedical applications.
- Author
-
Olikkavi, K., Vennila, L., Subashchandrabose, S., Sutharsan, P., Sindhu, G., and Dhandapani, A.
- Subjects
- *
IRON oxide nanoparticles , *IRON oxides , *INDOLE , *FERRIC oxide , *AMINO acid residues - Abstract
[Display omitted] • Synthesis of PIFe 3 O 4 nano particles. • Magnetic behavior of PIFe 3 O 4. • Spectroscopic investigation of PIFe 3 O 4. • Docking studies of PIFe 3 O 4. • Bio medical applications. Iron oxide (Fe 3 O 4) nanoparticles (NPs) were synthesized by co-precipitation method, further Fe 3 O 4 -NPs was encapsulated under inert environment with poly-indole carboxylic acid, finally the product obtained as poly-indole carboxylate iron oxide nanoparticles(PIFe 3 O 4 -NPs). Then, the both products Fe 3 O 4 -NPs and PIFe 3 O 4 -NPs were characterized and confirmed the composition of elements using X-ray diffraction pattern (XRD). The change in shape and morphology of products was confirmed by scanning electron microscopy (SEM). The functional groups and shifting of vibrational bands due to the coordination of both Fe 3 O 4 and ligand are studied using Fourier transform infrared (FT-IR) spectra. The band gap of the products were measured using Ultraviolet–visible (UV–Vis.) spectra and also measured the direct and indirect band gap using Tauc plot. To investigate the binding nature of the sample, a molecular docking study was carried out and the results indicated that the PIFe 3 O 4 moiety formed five hydrogen bonds with amino acid residues of Aspergillus niger ATCC9642 isopullulanase (2Z8G). The oxygen atom of Fe 3 O 4 -NPs binds well with the active sites of Staphylococcus Aureus Protein A (1BDC) and Escherichia Coli thioredoxin reductase (1TDE) with the ASN24, GLY17, ALA16, GLY14, and GLY113 residual interactions. Therefore, the results of molecular docking emphasized that the target Fe 3 O 4 -NPs nanoparticles can bind more easily to the target proteins 1BDC, 1TDE, and 2Z8G. In addition to that, antioxidant, antibacterial and antifungal activities were also examined. These findings demonstrate that PIFe 3 O 4 -NPs have antimicrobial and antioxidant properties and therefore it confirms the use of PIFe 3 O 4 -NPs in the treatment of infection against fungus, gram-positive and gram-negative bacteria. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
14. Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol.
- Author
-
Ramesh Babu, N., Saleem, H., Subashchandrabose, S., Padusha, M. Syed Ali, and Bharanidharan, S.
- Subjects
- *
RAMAN scattering , *THIADIAZOLES , *CHEMICAL bond lengths , *CHARGE transfer , *MASS transfer - Abstract
FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated. The intra-molecular charge transfer was calculated by means of NBO. Hyperconjugative interaction energy was more during the π – π ∗ transition. Energy gap of the molecule has been found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. [ABSTRACT FROM AUTHOR]
- Published
- 2016
- Full Text
- View/download PDF
15. Molecular structure and vibrational analysis on (E)-1-(3-methyl-2,6-diphenyl piperidin-4-ylidene) semicarbazide.
- Author
-
Dhandapani, A., Manivarman, S., Subashchandrabose, S., and Saleem, H.
- Subjects
- *
MOLECULAR structure , *VIBRATIONAL spectra , *ORGANIC compounds , *BAND gaps , *DENSITY functional theory , *ELECTRON density - Abstract
Highlights: [•] Structural properties of EMDPS. [•] TED. [•] NBO. [•] ICT Calculations. [•] Band gap energy. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF
16. Structural and vibrational studies on (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid using experimental and DFT methods
- Author
-
Saleem, H., Erdogdu, Y., Subashchandrabose, S., Thanikachalam, V., Jayabharathi, J., and Ramesh Babu, N.
- Subjects
- *
MOLECULAR structure , *VIBRATIONAL spectra , *PROPIONIC acid , *PHENYL compounds , *DENSITY functionals , *COMPUTATIONAL chemistry , *RAMAN effect , *FOURIER transform infrared spectroscopy - Abstract
Abstract: The structural and spectroscopic properties of (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid ((E)-2-HBAPPA) has been investigated by using theoretical and experimental methods. Using the computational studies the most stable conformer was identified. Density functional theory (DFT) calculations of 16 (E)-2-HBAPPA conformers have been performed to find the optimized structure and the computed vibrational wavenumbers of the most stable one. The FT Raman and FT-IR spectra of (E)-2-HBAPPA molecule have been recorded and analyzed. A detailed interpretation of the FT-IR, FT-Raman and harmonic wavenumbers obtained at B3LYP/6-311++G(d,p) level was reported. The vibrational assignments were studied using TED method. Intra-molecular charge transfer between nitrogen and hydroxyl hydrogen (CHen studied. First order hyperpolarizability (β 0) has been calculated. Electronic excitation of (E)-2-HBAPPA was recorded in the visible region and compared with calculated TD-DFT results. [Copyright &y& Elsevier]
- Published
- 2012
- Full Text
- View/download PDF
17. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method
- Author
-
Krishnan, Akhil R., Saleem, H., Subashchandrabose, S., Sundaraganesan, N., and Sebastain, S.
- Subjects
- *
NITRILES , *MOLECULAR structure , *VIBRATIONAL spectra , *DENSITY functionals , *ULTRAVIOLET spectrometry , *ELECTRON distribution , *FOURIER transform infrared spectroscopy , *RAMAN spectroscopy - Abstract
Abstract: In this work, we will report a combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV spectral analysis of 2-chlorobenzonitrile (2-ClBN). The FT-IR solid phase (4000–400cm−1), and FT-Raman spectra (3500–50cm−1) of 2-ClBN was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2-ClBN in the ground state have been calculated by using the density functional methods (BLYP, B3LYP) with 6-31G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* anti bonding orbitals and E2 energies confirms the occurrence of ICT (Intra molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethanol solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. Finally calculated results were applied to simulated Infrared and Raman spectra of the title compound which show good agreement with observed spectra. [ABSTRACT FROM AUTHOR]
- Published
- 2011
- Full Text
- View/download PDF
18. Haemostatic effects of latex from Croton sparsiflorus Morang, in vitro, in vivo, in silico approaches.
- Author
-
Kamaraj, M.C., Mohan Raj, S., Palani Selvam, D., Subashchandrabose, S., and Kalaiselvan, A.
- Subjects
- *
PHYTOCHEMICALS , *BLOOD coagulation disorders , *GAS chromatography , *CELL-mediated cytotoxicity , *FLAVONOIDS - Abstract
The present investigations are phytochemical screening of Latex aqueous (L aq ) extract of C. sparsiflorus and study its role in homeostasis. It is being traditionally used for fresh cuts to stop bleeding immediately. To know the contents of extract, the quantitative phytochemical analysis were performed it showed the contents such as saponins (15.2%), alkaloids (7.61%), phenols (0.62%), tannins (1.1%), and flavonoids (0.224%). The in vitro and in vivo blood clotting mechanism was observed in Wister albino rats to understand the blood clotting activity. The in vitro cytotoxicity assay was performed by 3T3L1 cell lines evaluated by L aq extract of C. sparsiflorus to determine the toxic effects of the extract. The gas chromatographic and liquid chromatographic mass spectra (GCMS and LCMS) were observed there were three compounds obtained namely, 1) methyl-hexafuranoside, 2) cumarandione, and 3) crotonosine, in addition to that the NMR ( 1 H and 13 C) elemental analysis, FT-IR (4000–400 cm −1 ) and UV–vis (800–200 nm) spectra were also recorded in aqueous solution. The molecular docking studies performed, in which the blood clotting factors have a potential interaction with crotonosine. This in-silico study demonstrates the interactions of active components of C. sparsiflorus with blood clotting factors. Furthermore, since the crotonosine compound has more blood clotting factor the molecular structure was treated with density functional theory calculation (DFT) to understand the optimized geometry, vibrational behaviour and electronic excitation states. [ABSTRACT FROM AUTHOR]
- Published
- 2018
- Full Text
- View/download PDF
19. FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine
- Author
-
Chandra, S., Saleem, H., Erdogdu, Y., Subashchandrabose, S., Krishnan, Akhil R., and Gulluoglu, M.T.
- Subjects
- *
FOURIER transform infrared spectroscopy , *RAMAN spectroscopy , *QUANTUM theory , *PIPERIDINE , *MOLECULAR structure , *VIBRATIONAL spectra , *DENSITY functionals , *CHEMICAL bonds - Abstract
Abstract: In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region 4000–400cm−1 and 3500–50cm−1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of 4A1BP have been calculated by using density functional theory methods with B3LYP and 6-31G(d,p) basis set. Using the same basis set NBO analysis was performed. The calculated HOMO and LUMO energies show that the charge transfers occur with in the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed. Mulliken charges were also calculated using B3LYP/6-31, 6-311, 6-311++G(d,p) level method. [Copyright &y& Elsevier]
- Published
- 2011
- Full Text
- View/download PDF
Catalog
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.