Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

Anna Pomogaeva; Feng Long Gu; Akira Imamura; Yuriko Aoki

doi:10.1007/s00214-009-0576-2

Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method

Anna Pomogaeva, Feng Long Gu, Akira Imamura, Yuriko Aoki

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band structures and local densities of states were extracted from ab initio calculations of electronic structure of the 15 units' oligomers. Static electric (hyper)polarizabilities were studied by the elongation finite-field method.

Original language	English
Pages (from-to)	453-460
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	125
Issue number	3-6
DOIs	https://doi.org/10.1007/s00214-009-0576-2
Publication status	Published - Mar 2010

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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abstract = "The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band structures and local densities of states were extracted from ab initio calculations of electronic structure of the 15 units' oligomers. Static electric (hyper)polarizabilities were studied by the elongation finite-field method.",

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