Conformational stability, vibrational spectral studies, HOMO–LUMO and NBO analyses of 2-hydroxy-4-methyl-3-nitropyridine and 2-hydroxy-4-methyl-5-nitropyridine based on density functional theory-Reference-Cited by-同舟云学术

Conformational stability, vibrational spectral studies, HOMO–LUMO and NBO analyses of 2-hydroxy-4-methyl-3-nitropyridine and 2-hydroxy-4-methyl-5-nitropyridine based on density functional theory

Published:2012-04 Issue: Volume:1013 Page:75-85
ISSN:0022-2860
Container-title:Journal of Molecular Structure
language:en
Short-container-title:Journal of Molecular Structure

Author:

Balachandran V.,Lakshmi A.,Janaki A.

Publisher

Elsevier BV

Subject

Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry

Reference41 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 thermochemistry. III. The role of exact exchange

5. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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