Comparative thermodynamic properties, vibrational spectral studies, NBO and HOMO–LUMO analyses of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine based on density functional theory-Reference-Cited by-同舟云学术

Comparative thermodynamic properties, vibrational spectral studies, NBO and HOMO–LUMO analyses of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine based on density functional theory

Published:2014-11 Issue: Volume:132 Page:110-120
ISSN:1386-1425
Container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
language:en
Short-container-title:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Author:

Selvarani C.,Balachandran V.,Vishwanathan K.

Publisher

Elsevier BV

Subject

Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry

Reference33 articles.

1. Ab initio/DFT electronic structure calculations, spectroscopic studies and normal coordinate analysis of 2-chloro-5-bromopyridine

2. Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) analysis on the structure of 2-amino pyridine

3. FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine

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

5. FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine

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