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Approximate transferability in conjugated polyalkenes

Eskandari, Keiamars ; Mandado, Marcos ; Mosquera, Ricardo A.

Chemical physics letters, 2007-03, Vol.437 (1), p.1-7 [Periódico revisado por pares]

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Título:
Approximate transferability in conjugated polyalkenes
Autor: Eskandari, Keiamars ; Mandado, Marcos ; Mosquera, Ricardo A.
É parte de: Chemical physics letters, 2007-03, Vol.437 (1), p.1-7
Descrição: Approximate transferability of conjugated polyalkenes and hetero polyalkenes containing O, NH or ternary carbons was assesed using QTAIM properties. QTAIM computed atomic and bond properties, as well as delocalization indices (obtained from electron densities computed at HF, MP2 and B3LYP levels) of several linear and branched conjugated polyalkenes and O- and N-containing conjugated polyenes have been employed to assess approximate transferable CH groups. The values of these properties indicate the effects of the functional group extend to four CH groups, whereas those of the terminal carbon affect up to three carbons. Ternary carbons also modify significantly the properties of atoms in α, β and γ.
Editor: Elsevier B.V
Idioma: Inglês

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