Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine

Krishnakumar, V.; Xavier, R. John

doi:10.1016/j.saa.2004.03.038

Cited by 112 publications

(25 citation statements)

References 13 publications

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“…The pyridine ring is also found in the structure of many drugs. [12] Sulfur trioxide is also a molecule of environmental and industrial importance and has been the subject of a number of infrared and coherent Raman studies. [13 -15] It is one of the most potent oxidizing agents known, is important in the industrial synthesis of sufonic acid and is an intermediate in the oxidation of many sulfurcontaining compounds.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Anto

Varghese

et al. 2011

J Raman Spectroscopy

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The Fourier transform infrared (FT-IR) and FT-Raman spectra of sulfur trioxide-pyridine complex were recorded and analyzed. The potential-dependent surface-enhanced Raman scattering (SERS) was recorded from an electrochemically roughened silver electrode. The vibrational wave numbers of the compound were computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The presence of strong pyridine ring vibrations in the SERS spectrum reveals the interaction between the pyridine ring and the silver surface. The molecule is adsorbed on the silver surface with the pyridine ring in a tilted orientation. The direction of charge-transfer contribution to the SERS is discussed from the frontier orbital theory. The value of the calculated first hyperpolarizability is comparable to those reported for similar structures, which makes this molecule an attractive object for future studies of nonlinear optics. The optimized geometrical parameters of the title compound are in agreement with similar reported structures.

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Section: Introductionmentioning

confidence: 99%

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Anto

Varghese

et al. 2011

J Raman Spectroscopy

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“…Comparison of the frequencies calculated by DFT-B3LYP method with the experimental values reveals the overestimation of the calculated vibrational modes due to neglect of anharmonicity in real system. Normally, the over estimation of unscaled frequencies when, compared to observed frequencies, were prominent only in the higher frequency region [16]. The results indicate that the B3LYP/ 6-311G(d, p) calculations approximate the observed fundamental frequencies much better than the B3LYP/6-31G(d, p) results.…”

Section: Resultsmentioning

confidence: 74%

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 C-H stretching mode of aldehyde group has its characteristic magnitude in the range 2900-2700 cm -1 [31,32]. In this case, the C-H stretching vibration is found at 2970 and 2930 cm -1 in IR and Raman spectra.…”

Section: C-h Vibrationsmentioning

confidence: 87%

Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

David¹,

Ebenezar²,

Ramalingam³

et al. 2014

J Theor Comput Sci

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Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine

Cited by 112 publications

References 13 publications

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

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

Precise Spectroscopic [IR, Raman and NMR] Investigation and Gaussian Hybrid Computational Analysis (UV-Visible, NIR, MEP Maps and Kubo Gap) on L-Valine

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