Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines-Reference-Cited by-同舟云学术

Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines

Published:2005-03-17 Issue:14 Volume:109 Page:3244-3249
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Golovacheva Anna Yu.¹,Romanov Alexey N.¹,Sulimov Vladimir B.¹

Affiliation:

1. Laboratory of Structure and Quantum Mechanics of Molecules, Chemistry Department, Moscow State University, Vorobyevy Gory, Russia, and Department of Quantum Chemistry, Algodign, Bolshaya Sadovaya Str., 8, Moscow, 123379 Russia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp044543x

Reference41 articles.

1. Accurate scaling of the vibrational spectra of aniline and several derivatives

2. The far-infrared vapour phase spectra of aniline-ND2 and aniline-NHD

3. Far infrared investigation of aniline and 4-fluoroaniline in the vapour phase. Inversion and torsion of the amino group

4. The vibrational assignments and configuration of aniline, aniline-NHD and aniline-ND2

5. Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4,6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformations

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