3,6-DIALKYLSULFANYLPHTHALONITRILES: COMPARATIVE MOLECULAR STRUCTURE, SPECTROSCOPIC AND DFT COMPUTATIONAL STUDIES


Karakoyun N., Gümüş A., Gümüş S.

1. INTERNATIONAL IĞDIR CONGRESS ON MULTIDISCIPLINARY STUDIES, Iğdır, Turkey, 6 - 08 November 2018, pp.1413-1418

  • Publication Type: Conference Paper / Full Text
  • City: Iğdır
  • Country: Turkey
  • Page Numbers: pp.1413-1418

Abstract

The molecular geometry and electronic properties of 3,6-bis(adamantan-2-ylthio) phthalonitrile and 3,6-bis(hexylthio) phthalonitrile (B-Ad and B-HEX, respectively.) in the ground state were calculated using the Density Functional Theory with the application of the hybrid method B3LYP and 6-311++G(d,p) basis set. Besides, nonlinear (NLO) properties such as dipole moment (µ), the polarizability (α) and the first hyperpolarizability (β) were calculated using the same method. To predict reactive sites for electrophilic or nucleophilic attack for the investigated molecule, molecular electrostatic potential maps were also calculated.