An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3) /

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 co...

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Bibliographic Details
Main Authors: Gasparro Donna M.
Almeida David R.P
Dobo Stefanie M.
Torday László
Varró András
Papp Gyula
Format: Article
Published: 2002
Series:JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 585 No. 1-3
Subjects:
doi:10.1016/S0166-1280(02)00043-X

mtmt:1132552
Online Access:http://publicatio.bibl.u-szeged.hu/28634
Description
Summary: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.
Physical Description:167-179
ISSN:0166-1280