The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method

Sebastian, S.; Sundaraganesan, N.

doi:10.1016/j.saa.2009.11.030

Cited by 303 publications

(67 citation statements)

References 33 publications

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“…The more donation tendency from electron donors to electron acceptors and the greater the extent of conjugation of the whole system [31]. In this present work the π electron delocalization is maximum around N1-C2, C3-C4, C5-C6 distributed to π* anti-bonding of C3-C4, N1-C2, with a stabilization energy of about 109.96, 112.63, 71.92 KJ/Mol as shown in Table 3 …”

Section: Nbo Analysissupporting

confidence: 52%

Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation

Nathiya

Saleem

Bharanidharan

et al. 2015

ILCPA

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ABSTRACT. FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(Pyridin-2-yl) methylene) nicotinohydrazide (P2CNH) have been recorded and analyzed. The optimized molecular structures, vibrational assignment of P2CNH have been investigated by using DFT/B3LYP/6-311++G(d,p) level of theory. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. Hyperconjugative interaction and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using TD-DFT method. In addition of mulliken atomic charges and MEP surface have been also analyzed.

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Section: Nbo Analysissupporting

confidence: 52%

Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation

Nathiya

Saleem

Bharanidharan

et al. 2015

ILCPA

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“…The larger E (2) value the more intensive is the interaction between electron donors and acceptor i.e. the more donation tendency from electron donors to electron acceptors and the greater the extent of conjugation of the whole system [45]. Delocalization of electron density between occupied Lewis type (bond or lone pair) NBO orbitals and formally unoccupied (anti bond or Rydgberg) non-Lewis NBO orbital correspond to a stabilizing donor-acceptor interaction.…”

Section: Nbo Analysismentioning

confidence: 99%

Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method

Subashchandrabose

Krishnan

Saleem

et al. 2010

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Computational data for N-H in plane bending is assigned at 1,404 cm -1 by B3LYP/6-31G(d,p) level and experimentally it is assigned at 1,444 cm -1 in FT-IR and 1,444 cm -1 in FT Raman respectively. Theoretical data for N-H out of plane bending are presented in Table 2 and are found to agree well within the characteristic region [19].…”

Section: N-h Vibrationsmentioning

confidence: 59%

Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

Rajalakshmi

Gunasekaran²,

Kumaresan

2014

Indian J Phys

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The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm -1 , respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

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The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method

Cited by 303 publications

References 33 publications

Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation

Structural and Vibrational Analysis of (E)-N’-(Pyridin-2-yl)Methylene)Nicotinohydrazide Using Quantum Chemical Calculation

Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method

Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

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