%0 Journal Article
%@ 0166-1280
%A  Gasparro Donna M.
%A  Almeida David R.P.
%A  Dobo Stefanie M.
%A  Torday László
%A  Varró András
%A  Papp Gyula
%A Farmakológiai és Farmakoterápiai Intézet SZTE / SZAOK FFI [2000-],
%A MTA-SZTE Keringésfarmakológiai Kutatócsoport SZTE / SZAOK / FFI MTASZTEKK [2012-2022],
%D 2002
%F publicatio:28634
%J JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM
%N 1-3
%P 167-179
%T An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene: (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3)
%U http://publicatio.bibl.u-szeged.hu/28634/
%V 585
%X A series of compounds of Ph-CH2-CH2-Z, with substituents Z = -H, -F, -NH3+-, and -CH3, were subjected to conformational analysis. Conformational potential energy surfaces were generated and their minima were geometrically optimized at three levels of theory. The relative stabilities of the minima correlated with the electron withdrawing nature of the substituents (Z). (C) 2002 Elsevier Science B.V. All rights reserved.