First hyperpolarizability of 6-vertex carboranes 2. DFT study of NH₂/NO₂-substituted 1,2-closo-dicarbahexaboranes

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I

Article type: Research Article

Authors: Suponitsky, Kyrill Yu^{a; b; *} | Timofeeva, Tatiana V.^b

Affiliations: [a] X-ray Structural Center, Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov St., 28, Moscow, 117813, Russia | [b] Department of Natural Sciences, New Mexico Highlands University, Las Vegas, New Mexico, 87701, USA

Correspondence: [*] Corresponding author. Fax.: +7 095 135 5085; E-mail: kira@xrlab.ineos.ac.ru.

Abstract: The structure and molecular first hyperpolarizability (β) of the nitro-amino-substituted 1,2-dicarba-closo-hexaboranes were investigated at B3LYP/6-31+G(d) level of theory. Conformations with different orientations of the substituents with respect to the carborane cage were considered. It is shown that two factors significantly influence the value of β: orientation of the amino- and nitro-group with respect to the cage, and their mutual orientation. The latter factor appears to be more important. The results obtained have revealed that a carborane substituted at boron atoms is characterized by higher value of the molecular first hyperpolarizability.

Keywords: nonlinear optics, hyperpolarizability, carboranes, three-dimensional delocalization, molecular design, DFT

DOI: 10.3233/JCM-2004-4316

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 411-418, 2004