Geometrical structure and vibration frequencies of stable conformers of the allylbenzene molecule were studied at the HF, MP, and DFT levels of theory using the 6-31G** basis set. Two stable conformers, close in energy (0.44 kcal/mol at the MP4/6-31G** level), were found. The corresponding energy barrier heights between them is only 2.7 kcal/mol (MP4/6-31G**). This description of the allylbenzene energy surface is in agreement with recent experimental findings of Philis and Kosmidis 10.
%0 Journal Article
%1 hlwoodcock:Urban1999
%A Urban, J.
%A Mach, P.
%A Leszczynski, J.
%D 1999
%J STRUCTURAL CHEMISTRY
%K bibtex-import
%N 2
%P 79--83
%T Stability of allylbenzene conformers revised: A quantum-chemical study
%V 10
%X Geometrical structure and vibration frequencies of stable conformers of the allylbenzene molecule were studied at the HF, MP, and DFT levels of theory using the 6-31G** basis set. Two stable conformers, close in energy (0.44 kcal/mol at the MP4/6-31G** level), were found. The corresponding energy barrier heights between them is only 2.7 kcal/mol (MP4/6-31G**). This description of the allylbenzene energy surface is in agreement with recent experimental findings of Philis and Kosmidis 10.
@article{hlwoodcock:Urban1999,
abstract = {Geometrical structure and vibration frequencies of stable conformers of the allylbenzene molecule were studied at the HF, MP, and DFT levels of theory using the 6-31G** basis set. Two stable conformers, close in energy (0.44 kcal/mol at the MP4/6-31G** level), were found. The corresponding energy barrier heights between them is only 2.7 kcal/mol (MP4/6-31G**). This description of the allylbenzene energy surface is in agreement with recent experimental findings of Philis and Kosmidis [10].},
added-at = {2006-06-16T05:03:46.000+0200},
author = {Urban, J. and Mach, P. and Leszczynski, J.},
biburl = {https://www.bibsonomy.org/bibtex/25718f680771e36d116a89fe87036852d/hlwoodcock},
citeulike-article-id = {570041},
interhash = {67ca5d6f9ca801a06ddcdaa0da862d68},
intrahash = {5718f680771e36d116a89fe87036852d},
journal = {STRUCTURAL CHEMISTRY},
keywords = {bibtex-import},
number = 2,
pages = {79--83},
priority = {2},
timestamp = {2006-06-16T05:03:46.000+0200},
title = {Stability of allylbenzene conformers revised: A quantum-chemical study},
volume = 10,
year = 1999
}