Theoretical Investigation of 4-Methyl-4H-1,2,4-triazole-3-thiol and Its Mononuclear and Dinuclear Palladium(II) Complexes; Molecular Structure, NBO Analysis, FT-IR and UV-Vis Spectroscopy

Document Type : Research Paper

Authors

1 School of Chemistry, Damghan University, P.O. Box 36715-364 Damghan, Iran

2 Department of Chemistry, Islamic Azad University, Qaemshahr, Iran

3 Department of Chemistry, Farhangian University, Tehran, Iran

Abstract

In this research, the characterization of complexes [Pd(aemptrz)Cl2] (1), [Pd2(μ-mptrz)2(mptrz)2(en)].CH3OH (2) [Pd2(μ-mptrz)4] (3) and [Pd2(μ-mptrz)2(mptrz)2(en)] (4) (where aemptrz is 1‐(1‐(λ2‐azanyl)ethyl)‐4‐methyl‐5‐(λ1‐sulfanyl)‐4H‐1λ4,2,4‐triazole, en is ethylene diamine and Hmptrz is 4-methyl-4H-1,2,4-triazole-3-thiol) were carried out by Density Functional Theory (DFT) calculations. Structural, electronics and molecular properties (such as bond distances, bond angles, energies of highest occupied molecular orbital (EHOMO), the lowest unoccupied molecular orbital (ELUMO), the energy gap (ΔE), chemical hardness η, the dipole moment μ and Natural bond orbital (NBO) analysis of compounds) have been investigated using B3LYP/TZVP level of theory. Moreover, electronic structures of all complexes via NBO calculation show that Pd-N and Pd-S bonds are made of delocalization of occupancies from lone pair (LP) orbital of N, S atoms to the palladium atom. The FT-IR spectroscopy analysis and electronic spectra were calculated using B3LYP/TZVP basis set and compared with the experimental values. Furthermore calculation of vibrational spectra are also allocated based on the potential energy distribution (PED) using the VEDA 4 program. The electronic spectra were calculated using DFT and time dependent density functional theory (TD-DFT) methods.

Graphical Abstract

Theoretical Investigation of 4-Methyl-4H-1,2,4-triazole-3-thiol and Its Mononuclear and Dinuclear Palladium(II) Complexes; Molecular Structure, NBO Analysis, FT-IR and UV-Vis Spectroscopy

Keywords

Volume 5, Issue 1
June 2021
Pages 94-111
  • Receive Date: 05 July 2020
  • Revise Date: 25 December 2020
  • Accept Date: 13 January 2021