Hartree-Fock and Density Functional Theory analysis of N-phenyl-1,2-naphthylamine


Sengul M. S. , Cinakli S., BÖYÜKATA M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.114, pp.377-393, 2013 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 114
  • Publication Date: 2013
  • Doi Number: 10.1016/j.saa.2013.05.088
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.377-393

Abstract

The energetic properties of N-phenyl-1,2-naphthylamine have been determined using a series of theoretical calculations and their geometries have been optimized using Hartree-Fock (HF) and Density Functional Theory (DFT). The structures have been examined to predict lower-lying energy structure of the title molecule within the considered potential conformations. Structural parameters and energetics, such as total energies with Zero-Point energy corrections, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, have been analyzed and compared between the structural isomers. 1-NPN is the most commonly used molecule for many purposes, mainly as the fluorescent probe in binding assays. When compared the two structures, we showed that 2-NPN isomers are energetically more stable than 1-NPN isomers. It is possible that 2-NPN may be favored in many applications with respect to 1-NPN, and thus its function may be understood in the light of its molecular and structural properties. (C) 2013 Elsevier B.V. All rights reserved.