Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations

Shakila, G.; Periandy, S.; Ramalingam, S.

doi:10.1016/j.saa.2010.12.005

Cited by 17 publications

(3 citation statements)

References 28 publications

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“…The aliphatic C-H stretching bands are expected in the region 3000 -2900 cm -1 [29,30]. In the present compound the vibrations of the ethyl group are observed at 2830, 2790, 2770 and 2740 cm -1 .…”

Section: Ethyl Group Vibrationsmentioning

confidence: 67%

Vibrational and NMR Investigation on Pharmaceutical Activity of 2,5- Dimethoxy-4-Ethylamphetamine by Theoretical and Experimental Support

Madanagopal¹,

Peri²,

Gayathri³

et al. 2017

J Mol Pharm Org Process Res

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The Detailed physical, chemical, thermal and circular vibrational investigations have been made on FT-IR, FTRaman, NMR and UV-Visible spectra of 2,5-Dimethoxy-4-ethylamphetamine. The modification of the basic property (deficit hyperactivity disorder) of the base compound (Amphetamine) is favoured by the insertion of two methoxy and ethyl-methyl groups have been discussed in detail. The transitional pattern among NBO emphasized the inducement of the psychedelic activity in the compound. The strong interpretation made on the physical and chemical properties by intense observation using excitations between the electronic energy levels within the molecule have been carried out. The arrangement of the dipole moment of the bonds and the change of resultant magnetic moment were observed from the average Polarizability first order diagonal hyperpolarizability. The receptor and inhibition property of the molecule were interpreted by the identification of reactive sites from molecular electrostatic potential contour map. The chemical reaction continuity is keenly observed from thermodynamical analysis.

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Section: Ethyl Group Vibrationsmentioning

confidence: 67%

Vibrational and NMR Investigation on Pharmaceutical Activity of 2,5- Dimethoxy-4-Ethylamphetamine by Theoretical and Experimental Support

Madanagopal¹,

Peri²,

Gayathri³

et al. 2017

J Mol Pharm Org Process Res

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“…Aliphatic C-H stretching bands are expected in the 3000-2900 cm −1 region [18,19]. In the present compound, the vibrations of the vinyl group are observed at 2950 and 2900 cm −1 .…”

Section: Ethylene Group Vibrationsmentioning

confidence: 71%

Spectroscopic and computational investigation of the structure and pharmacological activity of 1-benzylimidazole

Madanagopal

Periandy

Gayathri

et al. 2017

Journal of Taibah University for Science

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The chemical and pharmacological activity of the compound 1-benzylimidazole was analysed using vibrational, NMR and UV-Visible spectroscopic tools. The necessary data were obtained by recording FT-IR, FT-Raman, NMR and UV-Visible spectra. 1 H and 13 C NMR spectral chemical shifts were observed and investigated to understand the basis of the antiparasitic, antifungal and antimicrobial activities. The elaborate electronic excitational absorptions in which bathochromic shifts in the UV-Visible spectrum are linked to strong cardiotonic activity are noteworthy. The pharmacodynamic activity was related to the molecular polarization as analysed according to different analytical parameters. The molecular reactivity was studied according to the dislocation of charge levels in frontier molecular orbitals. NBO analysis was carried out to delineate the asymmetric charge interaction transitions among orbitals, which were correlated with the pharmacological behaviour of the compound. The enantiomer errors in the electronic structure have been analysed by simulating ECD and VCD spectra.

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“…Significantly different wavenumbers have been observed for the C-N stretching band of aromatic amines (1382-1266 cm −1 , [28]), pyridines (for instance 1569 and 1469 cm −1 for 2-formylpyridine, [29]) and indole derivatives (around 1307 cm −1 , [30,31]). In the case of MIMIM, IR bands observed at 1365, 1335 and 1265 cm −1 can be assigned to C-N stretching vibrations based on calculated values (1370, 1336 and 1269 cm −1 ).…”

Section: C-n Vibrationsmentioning

confidence: 99%

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Al-Wabli

Govindarajan²,

Almutairi

et al. 2017

Open Chemistry

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(5-Methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone (MIMIM) is a bis-indolic derivative that can be used as a precursor to a variety of melatonin receptor ligands. In this work, the energetic and spectroscopic profiles of MIMIM were studied by a combined DFT and experimental approach. The IR, Raman, UV-Vis, 1 H NMR and 13 C NMR spectra were calculated by PBEPBE and B3LYP methods, and compared with experimental ones. Results showed good agreement between theoretical and experimental values. Mulliken population and natural bond orbital analysis were also performed by time-dependent DFT approach to evaluate the electronic properties of the title molecule.

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Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations

Cited by 17 publications

References 28 publications

Vibrational and NMR Investigation on Pharmaceutical Activity of 2,5- Dimethoxy-4-Ethylamphetamine by Theoretical and Experimental Support

Vibrational and NMR Investigation on Pharmaceutical Activity of 2,5- Dimethoxy-4-Ethylamphetamine by Theoretical and Experimental Support

Spectroscopic and computational investigation of the structure and pharmacological activity of 1-benzylimidazole

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

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