Experimental and theoretical investigation of N-(4-nitrobenzoyl)-S-(cyclohexyl)-dithiocarbamate, N-(4-nitrobenzoyl)-S-benzyldithiocarbamate
[ X ]
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Two new dithiocarbamate molecules were synthesized and characterized by H-1 NMR, C-13 NMR, IR, and structural X-ray diffraction techniques. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis set, also gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound (I) have been calculated by the same methods and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters. A detailed vibrational spectral analysis has been carried out and assignments of observed fundamental bands have been proposed on basis of peak positions. The scaled theoretical frequencies showed very good agreement with experimental values. In addition, the computed H-1 and C-13 NMR chemical shift values are in line with experimental data. To determine conformational flexibility, the molecular energy profile of the title compounds were obtained in respect of the selected torsion angle, which were varied from -180 degrees to +180 degrees in steps of 10 degrees. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP)analysis and thermodynamic properties were investigated by theoretical calculations. (C) 2017 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Dithiocarbamate, X-ray structure determination, FT-IR spectroscopy, NMR spectroscopy, Ab initio calculations
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
1155
