%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 }