Molecular structure, NMR parameters, IR spectra of N-(1,3,4-thiadiazol-2- yl)-1-[1-(6-chloropyridin-3-yl)methy]-5-methyl-1H-[1,2,3]triazol-4-carboxamide by density functional theory and ab-initio Hartree-Fock calculations

摘要

Quantum chemistry calculations have been performed to compute optimized geometry, Mulliken charges, harmonic vibrational frequency along with intensities in IR at HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) level for N-(1,3,4-thiadiazol-2-yl)-1-[1-(6-chloropyridin-3-yl)methy]-5-methyl-1-H-[1,2,3] triazol-4-carboxamide (C_(12)H_(10)ClN_7OS) in the ground state. Theoretical vibrational spectra of the title compound have been interpreted by means of potential energies distributions (PEDs) using MOLVIB program. The research shows the presence of intramolecular interaction in the title compound. On the basis of the agreement between the calculated and observed results, assignments of fundamental vibrational modes of the title compound have been examined. The theoretical spectrograms for IR and Raman spectra of the title compound have been constructed. In addition, the ~(13)C and ~1H NMR have been calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods.