ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
We presnet a theoretical study of the effect of the conjugation length on the electronic properties and second-order molecular polarizabilities β in p-amino-p′-nitrodiphenylacetylene molecules where the number of triple bonds in the conjugated segment varies from 1 to 4. The β values are calculated via an intermediate neglect of differential overlap/single configuration interaction (INDO/SCI) sum-over-states (SOS) approach. We test the convergence of the SOS method and the validity of the two-state model to describe the β response. The results indicate that increasing the conjugation length results in a decrease of the charge transfer within the molecule. The two-state model is shown to break down as the conjugated segment extends to four triple bonds; this is due to the appearance of several low-lying nearly isoenergetic excited states that significantly contribute to the β response. The theoretical results are in excellent agreement with recent experimental data. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560520109
