Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene |
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Authors: | Alan Hinchliffe Beatrice Nikolaidi Humberto J Soscún Machado |
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Institution: | (1) School of Chemistr, The University of Manchester, Sackville Street, M60 1QD Manchester, UK;(2) Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia, Grano de Oro Módulo No. 2, Maracaibo, Venezuela |
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Abstract: | We report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component
shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement
with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes. |
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Keywords: | Ab Initio AM1 dipole polarizability QSAR benzene naphthalene anthracene polyacene |
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