TY - JOUR ID - 123031 TI - 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 JO - Inorganic Chemistry Research JA - J10.22036 LA - en SN - AU - Seyfi, Sara AU - Alizadeh, Robabeh AU - Darvish Ganji, Masoud AU - Amani, Vahid AD - School of Chemistry, Damghan University, P.O. Box 36715-364 Damghan, Iran AD - Department of Chemistry, Islamic Azad University, Qaemshahr, Iran AD - Department of Chemistry, Farhangian University, Tehran, Iran Y1 - 2021 PY - 2021 VL - 5 IS - 1 SP - 94 EP - 111 KW - 4-Methyl-4H-1 KW - 2 KW - 4-triazole-3-thiol KW - Palladium(II) complexes KW - Energy gap KW - Chemical hardness η KW - Dipole moment μ KW - Density functional theory (DFT) KW - Potential energy distribution (PED) KW - TD-DFT DO - 10.22036/icr.2021.238089.1076 N2 - 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. UR - https://www.inorgchemres.org/article_123031.html L1 - https://www.inorgchemres.org/article_123031_40e9c83e7bb35fbfcdd96d71e01e4e16.pdf ER -