Open AccessComputational study of 3-pyridine carboxaldehyde
Author(s) -
S. Mary Y,
P. Devi,
M. R. Gopinathan Nair,
P. Geetha,
Hema Tresa Varghese,
K. V. S. N. Raju,
C. Yohannan Panicker
Publication year - 2010
Publication title -
material science research india
Language(s) - English
Resource type - Journals
eISSN - 2394-0565
pISSN - 0973-3469
DOI - 10.13005/msri/070146
Subject(s) - pyridine , computer science , chemistry , organic chemistry
The vibrational wavenumbers of 3-pyridine carboxaldehyde were calculated using Gaussian03 software package at different levels and the fundamental modes are assigned. The predicted infrared and Raman activities are reported. The first hyperpolarizability is calculated and the title compound is an attractive object for future studies of non linear optics. The calculated wavenumbers are in agreement with the reported experimental values.
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