relation: http://publicatio.bibl.u-szeged.hu/28634/
title: An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene: (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3)
creator:  Gasparro Donna M.
creator:  Almeida David R.P.
creator:  Dobo Stefanie M.
creator:  Torday László
creator:  Varró András
creator:  Papp Gyula
subject: 03.01.06. Farmakológia és gyógyszerészet
description: 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.
date: 2002
type: Folyóiratcikk
type: PeerReviewed
format: text
identifier: http://publicatio.bibl.u-szeged.hu/28634/1/AnabinitioandDFTconformationalanalysisofunsubstitutedand-substitutedethyl-benzene1-s2.0-S016612800200043X-main.pdf
identifier:     Gasparro Donna M.;  Almeida David R.P.;  Dobo Stefanie M.;  Torday László;  Varró András;  Papp Gyula: An ab initio and DFT conformational analysis of unsubstituted and omega-substituted ethyl-benzene: (Ph-CH2-CH2-Z; Z = -H, -F, -NH3+, -CH3).   JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM, 585 (1-3).  pp. 167-179.  ISSN 0166-1280 (2002)     
identifier: doi:10.1016/S0166-1280(02)00043-X
relation: https://doi.org/10.1016/S0166-1280%2802%2900043-X
relation: 1132552
language: eng