Exploring NLO response of 9,10- donor-acceptor substituted Bichromophoric Anthracene Derivatives

Issue title: Atomic and molecular nonlinear optics: Theory, Experiment and Computation A homage to the pioneering work of Stanisław Kielich (1925-1993)

Guest editors: G. Maroulis, T. Bancewicz, B. Champagne and A.D. Buckingham

Article type: Research Article

Authors: Misra, Ramprasad | Sharma, Rahul | Bhattacharyya, S.P.^{; *}

Affiliations: Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032, India

Correspondence: [*] Corresponding author. Fax: +9133 24732805; E-mail: pcspb@iacs.res.in.

Abstract: Ab-initio finite field SCF calculations with split valence double zeta basis set indicate that 9, 10- donor-acceptor substituted anthracene derivatives have large quadratic hyperpolarizabilities for suitable combinations of donor and acceptor moieties. A difference in the first hyperpolarizabilities (βtotal) of isomeric organic chromophores containing the same donor and acceptor groups indicate the possible role of intramolecular charge transfer (ICT) in shaping the NLO response in these π-conjugated molecular chromophores. A correlation is sought to be established among calculated βtotal on one hand and the donor strength, the strength of the acceptor, donor-acceptor interaction and the donor-acceptor separation, on the other by using Genetic Algorithm (GA) to search through the relevant parameter space. It appears that βtotal of a molecule is dominantly determined by additive contributions from the donors and the acceptors. The results might be helpful in designing new NLO materials using the bichromophoric anthracene derivatives.

DOI: 10.3233/JCM-2010-0316

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 10, no. 3-6, pp. 149-164, 2010