Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II)

2019 ◽  
Vol 1197 ◽  
pp. 443-449 ◽  
Author(s):  
Samira Soltani-Ghockhaneh ◽  
Mohammad Vakili ◽  
Sayyed Faramarz Tayyari ◽  
Ali Reza Berenji ◽  
Vahidreza Darugar
Keyword(s):  
Molecular Structure ◽  
Vibrational Assignment

Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)

2016 ◽  
Vol 2 (1) ◽  
pp. 38
Author(s):  
Dr A Yardily
Keyword(s):  
Molecular Structure ◽  
Mass Spectra ◽  
Density Functional ◽  
Dft Method ◽  
Dihedral Angles ◽  
Atomic Charges ◽  
Vibrational Assignment ◽  
Functional Theory ◽  
Wave Numbers ◽  
Homo Lumo

The compound 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole (AMPATOB) was prepared from 1-(4-methylphenyl)-3-(N-nitroamidino)thiourea and 2-(2-bromoacetyl)benzothiazole in the presence of triethylamine and characterised  by FTIR, NMR and mass spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/ 6-31G density functional theory (DFT) method using Gaussian 09 software package.The calculated geometries such as bond lengths, bond angles, dihedral angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the titled compound were investigated. The experimental 1H NMR and IR spectrum was compared with theoretical value. The molecule consists of three ring systems, all are lying in one plane.

Electron-diffraction study of the vibrational assignment, molecular structure and barrier to pseudorotation of gaseous tantalum pentabromide

1979 ◽  
Vol 64 (3) ◽  
pp. 528-533 ◽  
Author(s):  
A.V. Demidov ◽  
A.A. Ivanov ◽  
L.S. Ivashkevich ◽  
A.A. Ischenko ◽  
V.P. Spiridonov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Diffraction Study ◽  
Electron Diffraction Study ◽  
Vibrational Assignment
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