Theoretical study of the linear and nonlinear optical properties of polyacene-thiolate and polyphenylene-thiolate anions

Autor:	Michael Chrysos, M. Sylla, Olga Castellano, Michel Giffard, Alan Hinchliffe, Humberto Soscún, Xuan Nguyen-Phu
Rok vydání:	2005
Předmět:	chemistry.chemical_classification Aromaticity Polymer Condensed Matter Physics Ring (chemistry) Biochemistry Crystallography Nonlinear optical Chain structure chemistry Computational chemistry Polarizability Atom Physical and Theoretical Chemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 716:1-9
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2004.11.005
Popis:	By using the PM3 parametrization with MOPAC6/FF methodology we have studied the a, b, and g optical properties of a series of polyacene-thiolates PAT and polyphenylene-thiolate PPT oligomers, with aromatic ring numbers from nZ1 to 10. The results show that these compounds exhibit significant optical properties, which increase superlinearly with the number of aromatic rings. We found that for oligomers with n!7, the PPT oligomers possess higher intrinsic nonlinear optical properties (NLO) responses than the PAT ones; and for nO7, the PAT response is higher that of PPT. In this study, we also examined the effect of the position of the sulphur atom in the chain structure, and we found that the position significantly affect the optical properties of both PAT and PPT anions. Additionally, for small number of ring units, the thiolates are more (hyper)polarizable than the phenolate ones. q 2004 Elsevier B.V. All rights reserved.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e7a7085da22d1ee8d8ec5ffe09395d70 https://doi.org/10.1016/j.theochem.2004.11.005 Zobrazit plný text záznamu Full Text from ScienceDirect