Crystal structure, spectroscopic characterization, thermal properties and theoretical investigations on [Ag(methyl 4-pyridyl ketone)2NO3]


YURDAKUL Ş. , TEMEL E., BÜYÜKGÜNGÖR O.

JOURNAL OF MOLECULAR STRUCTURE, vol.1191, pp.301-313, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1191
  • Publication Date: 2019
  • Doi Number: 10.1016/j.molstruc.2019.04.071
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.301-313

Abstract

In this paper, we report the synthesis, X-Ray structure, FTIR and thermal characterization, and computational investigations of a silver (I) complex, bis (methyl 4-pyridyl ketone) nitrato silver (I) (I),[Ag(M4PK)2 NO3] (M4PK = methyl 4-pyridyl ketone, C7H7N0). The silver atom in the complex (I) is surrounded by two N atoms from two methyl 4-pyridyl ketone ligands and one O atom from nitrate ion adopting a distorted T-shaped geometry. The molecular geometry was also optimized by using density functional theory (DFT/B3LYP) methods with the LANL2DZ basis set and geometric parameters were compared with the experimental data. The complete assignments of all vibrational frequencies were performed by potential energy distributions by using SQM program. Molecular electrostatic potential (MEP) distribution, frontier molecular orbitals, non-linear optical properties, thermodynamic parameters, charge analysis of the title compound were also investigated. The thermodynamic parameters of the crystal at different temperature were calculated, revealing the correlations between standard heat capacity, entropy, enthalpy changes and temperature. (C) 2019 Elsevier B.V. All rights reserved.