Theoretical investigation on two-photon absorption properties of (dicyanomethylene)-pyran derivatives

Citation
Yf. Zhou et al., Theoretical investigation on two-photon absorption properties of (dicyanomethylene)-pyran derivatives, J MOL ST-TH, 545, 2001, pp. 61-65
Citations number
19
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
0166-1280 → ACNP
Volume
545
Year of publication
2001
Pages
61 - 65
Database
ISI
SICI code
0166-1280(20010709)545:<61:TIOTAP>2.0.ZU;2-F
Abstract
Based on DCM structure moiety, we have designed a series of symmetric (dicy anomethylene)-pyran derivatives in which benzene rings were replaced by thi ophene rings. Their two-photon absorption (TPA) properties were studied by using a combination of intermediate neglect of differential overlap Hamilto nian with the configuration interaction technique combined with sum-over-st ates expression. The calculated results show that the TPA cross-sections ar e sensitive to molecular structure. The electron excessivity of heterocycle and double-bridge effect on TPA cross-sections is discussed. (C) 2001 Else vier Science BN. All rights reserved.