NLO Response of Clusters of Conjugated Organic Molecules. A Quantum Mechanics Study
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Keywords

DFT methods; NLO parameters; clusters; hyperpolarisabilities; NBO; Infrared spectra

How to Cite

A.M. Elhorri . M. Zouaoui-Rabah . N. Yousfi. M. Sekkal Rahal. (2018). NLO Response of Clusters of Conjugated Organic Molecules. A Quantum Mechanics Study. Jordan Journal of Chemistry (JJC), 13(1), 45-55. Retrieved from https://jjc.yu.edu.jo/index.php/jjc/article/view/30

Abstract

In this work, we studied the effects, on the NLO responses, of the variation of the distances between the monomers of 4-Dimethylamino-4'-nitrostilbene molecules which constitute several types of clusters. In the latter, the fragments are arranged either parallel or antiparallel or perpendicular, with respect to one another. The structures optimizations as well as the computations of the NLO parameters were performed using different functionals incorporating different percentage of exchange and combined with 6-31G (d, p) basis set. The studied models are dimers, trimers and quadrimers. A correlation between calculated and experimental NLO parameters allowed us to select the most probable structures

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