Premium
Investigation of NLO properties of substituted ( M )‐tetrathia‐[7]‐helicenes by semiempirical and DFT methods
Author(s) -
Daul Claude A.,
Ciofini Ilaria,
Weber Valery
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10444
Subject(s) - hyperpolarizability , helicene , polarizability , chemistry , nonlinear optical , density functional theory , computational chemistry , molecule , acceptor , chemical physics , nonlinear system , quantum mechanics , physics , organic chemistry
In this article, we propose a theoretical study of static and dynamic polarizability α, first hyperpolarizability β, and second hyperpolarizability γ of substituted ( M )‐tetrathia‐[7]‐helicenes. Both a semiempirical approach, in the case of static and dynamic properties, and density functional theory, in the case of static electric properties, were used. The nonlinear optical (NLO) properties of a set of 10 molecules were investigated to predict the couple of donor–acceptor substituents that could best enhance the optical properties of ( M )‐tetrathia‐[7]‐helicene. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003