%L publicatio28634
%R MTMT:1132552 10.1016/S0166-1280(02)00043-X
%N 1-3
%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.
%A  Gasparro Donna M.
%A  Almeida David R.P.
%A  Dobo Stefanie M.
%A  Torday LĂĄszlĂł
%A  VarrĂł AndrĂĄs
%A  Papp Gyula
%J JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM
%D 2002
%I szte
%T An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene: (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3)
%P 167-179
%V 585