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Chemical Physics Letters, Vol.437, No.1-3, 1-7, 2007
Approximate transferability in conjugated polyalkenes
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 alpha, beta and gamma. (c) 2007 Elsevier B.V. All rights reserved.