Two-dimensional character of internal rotation of furfural and other five-member heterocyclic aromatic aldehydes
Publication type: Journal Article
Publication date: 2016-05-01
scimago Q2
wos Q1
SJR: 0.664
CiteScore: 8.5
Impact factor: 4.6
ISSN: 13861425, 18733557
PubMed ID:
26971025
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Abstract
The features of nuclear motion corresponding to the rotation of the formyl group (CHO) are studied for the molecules of furfural and some other five-member heterocyclic aromatic aldehydes by the use of MP2/6-311G** quantum chemical approximation. It is demonstrated that the traditional one-dimensional models of internal rotation for the molecules studied have only limited applicability. The reason is the strong kinematic interaction of the rotation of the CHO group and out-of-plane CHO deformation that is realized for the molecules under consideration. The computational procedure based on the two-dimensional approximation is considered for low lying vibrational states as more adequate to the problem.
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Bataev V. A., Pupyshev V. I., Godunov I. Two-dimensional character of internal rotation of furfural and other five-member heterocyclic aromatic aldehydes // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2016. Vol. 161. pp. 155-161.
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Bataev V. A., Pupyshev V. I., Godunov I. Two-dimensional character of internal rotation of furfural and other five-member heterocyclic aromatic aldehydes // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2016. Vol. 161. pp. 155-161.
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TY - JOUR
DO - 10.1016/j.saa.2016.02.029
UR - https://doi.org/10.1016/j.saa.2016.02.029
TI - Two-dimensional character of internal rotation of furfural and other five-member heterocyclic aromatic aldehydes
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Bataev, Vadim A
AU - Pupyshev, Vladimir I
AU - Godunov, I.A
PY - 2016
DA - 2016/05/01
PB - Elsevier
SP - 155-161
VL - 161
PMID - 26971025
SN - 1386-1425
SN - 1873-3557
ER -
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@article{2016_Bataev,
author = {Vadim A Bataev and Vladimir I Pupyshev and I.A Godunov},
title = {Two-dimensional character of internal rotation of furfural and other five-member heterocyclic aromatic aldehydes},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2016},
volume = {161},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016/j.saa.2016.02.029},
pages = {155--161},
doi = {10.1016/j.saa.2016.02.029}
}