Enhancement of molecular polarizabilities by the push-pull mechanism; a DFT study of substituted benzene, furan, thiophene and related molecules

Central European Journal of Chemistry

Volumn 4, Issue 4, 2006, Pages 743-759

  Hinchliffe, Alan ^a   Mkadmh, Ahmed ^a   Nikolaidi, Beatrice ^b   Soscún, Humberto J ^c   Abu Awwad, Fakhr M ^d  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b UNIVERSITY OF KENT   (United Kingdom)

^c FACULTAD DE CIENCIAS VETERINARIAS   (Venezuela)

^d ISLAMIC UNIVERSITY OF GAZA   (Palestine)

Author keywords

Benzene; Density functional theory (DFT); Dipole polarizability; Furan; Group additivity; Group polarizability; Molecular dipole; Push pull mechanism; QSAR; Susbtituents; Thiophene

Indexed keywords

EID: 33750432469     PISSN: 18951066     EISSN: 16443624     Source Type: Journal    
DOI: 10.2478/s11532-006-0037-x     Document Type: Article

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