Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591842 | Journal of Molecular Structure: THEOCHEM | 2005 | 6 Pages |
Abstract
A series of heterocycle-based molecules using Ï-deficient (pyridinium) and Ï-excessive (pyrrole) heteroaromatic rings as acceptor and donor, respectively, have been designed and their two-photon absorption properties have been investigated theoretically by using the AM1 and ZINDO methods. On the basis of correct geometries and UV-VIS spectra, the positions and strengths of two-photon absorption of these molecules were reported. Our calculated results reveal that molecule F, which has the largest two-photon cross-section (2457.29Ã10â50 cm4 s photonâ1) among studied molecules, is a more promising two-photon absorption material.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xiang-Biao Zhang, Ji-Kang Feng, Xin Zhou, Ai-Min Ren,