Molecular electric properties of nitrogen heterocycles

Article type: Research Article

Authors: Safinejad, F.^{a; *} | Asghari-Khiavi, M.^{b; c}

Affiliations: [a] Department of Chemistry and Biochemistry, Concordia University, Montreal, Quebec, H4B 1R6, Canada | [b] School of Chemistry, Monash University, Victoria, 3800, Australia | [c] Department of Chemistry, McGill University, Montreal, H3A 2K6, Canada

Correspondence: [*] Corresponding author. E-mail: [email protected]; [email protected].

Abstract: Solvent effects on molecular electric properties of several nitrogen heterocycles have been studied using quantum chemical calculations. Two reaction field models including Onsager model and polarizable continuum model have been employed to investigate the reaction field effects. It is observed that dipole moment, polarizability, and total hyperpolarizability of the studied compounds increase with reaction field. Furthermore, ab initio method and perturbation treatment of the Onsager model have been used to evaluate molecular and structural properties of N-bromophthalimide. A very good agreement is observed between the results of the ab initio method and those of the perturbation treatment.

Keywords: Dipole moment, polarizability, first hyperpolarizability, Onsager model, polarizable continuum model

DOI: 10.3233/JCM-2009-0260

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 3, pp. 155-164, 2009