Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene

• Authors: Alan Hinchliffe , Beatrice Nikolaidi , Humberto Soscún Machado
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

Ab Initio; AM1; dipole polarizability; QSAR; benzene; naphthalene; anthracene; polyacene

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2005
• Volume: 3
• Issue: 2
• Pages: 361-369

Dates

published

1 - 6 - 2005

online

1 - 6 - 2005

Contributors

author

Alan Hinchliffe

• School of Chemistr, The University of Manchester, Sackville Street, M60 1QD, Manchester, UK

author

Beatrice Nikolaidi

• School of Chemistr, The University of Manchester, Sackville Street, M60 1QD, Manchester, UK

author

Humberto Soscún Machado

• Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia, Grano de Oro Módulo No. 2, Maracaibo, Venezuela

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Identifiers

DOI

10.2478/BF02476002