Abstract
Valence topological charge-transfer (CT) indices are applied to the calculation of dipole moments μ. The μ calculated by algebraic and vector semisums of the CT indices are defined. The model is generalized for molecules with heteroatoms and corrected for sp3-heteromolecules. The ability of the indices for the description of the molecular charge distribution is established by comparing them with μ of the valence-isoelectronic series of cyclopentadiene, benzene and styrene. Two CT indices, μvec (vector semisum of vertex-pair μ) and μvecV (valence μvec) are proposed. The μvecV behaviour is intermediate between μvec and μexperiment. The correction is produced in the correct direction. The best results are obtained for the greatest group. Inclusion of the heteroatom in the π-electron system is beneficial for the description of μ, owing to either the role of additional p and/or d orbitals provided by the heteroatom or the role of steric factors in the π-electron conjugation. The steric effect is almost constant along the series and the dominating effect is electronic. Inclusion of the heteroatom enhances μ, which can improve the solubility of the molecule. For heteroatoms in the same group, the ring size and the degree of ring flattering are inversely proportional to their electronegativity.
Highlights
Homo and heterocycles were studied as models of fluorescers, organic conducting polymers or nonlinear optical (NLO) materials
GkV, which depends on the electronegativity of the heteroatom through Equations (5–6), is influenced, in general, by the substitution
Inclusion of the heteroatom in the π-electron system is beneficial for the description of the dipole moment, owing to either the role of additional p and/or d orbitals provided by the heteroatom or the role of steric factors in the π-electron conjugation
Summary
Homo and heterocycles were studied as models of fluorescers, organic conducting polymers or nonlinear optical (NLO) materials. Gao et al studied the effect of conjugated length on the computed β of organic molecules [15]. Organic electronic materials are conjugated solids where both optical absorption and charge transport are dominated by partly delocalized π and π* orbitals [25].
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