Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes

Eigenvalue, eigenvector and overlap matrix of nickel halide complex of N-allyl urea and N-allyl thiourea have been evaluated. Our results indicate that ligand field parameters (Dq, B’ and β) evaluated earlier by electronic spectra are very close to values evaluated with the help of eigenvalues and e...

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Main Authors: P. D. Sharma, Shruti Srivastava, P. P. Singh
Format: Article
Language:English
Published: Wiley 2009-01-01
Series:E-Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2009/531719
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author P. D. Sharma
Shruti Srivastava
P. P. Singh
author_facet P. D. Sharma
Shruti Srivastava
P. P. Singh
author_sort P. D. Sharma
collection DOAJ
description Eigenvalue, eigenvector and overlap matrix of nickel halide complex of N-allyl urea and N-allyl thiourea have been evaluated. Our results indicate that ligand field parameters (Dq, B’ and β) evaluated earlier by electronic spectra are very close to values evaluated with the help of eigenvalues and eigenvectors. Eigenvector analysis and population analysis shows that in bonding 4s, 4p, and 3dx2-y2, 3dyz orbitals of nickel are involved but the coefficient values differ in different complexes. Out of 4px, 4py, 4pz the involvement of either 4pz or 4py, is noticeable. The theoretically evaluated positions of infrared bands indicate that N-allyl urea is coordinated to nickel through its oxygen and N-allyl thiourea is coordinated to nickel through its sulphur which is in conformity with the experimental results.
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spelling doaj-art-3e2da9bbbecd43908eef5dc960dfb13b2025-02-03T06:10:52ZengWileyE-Journal of Chemistry0973-49452090-98102009-01-016375375810.1155/2009/531719Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea ComplexesP. D. Sharma0Shruti Srivastava1P. P. Singh2Department of Chemistry, Bareilly College, Bareilly, (UP), IndiaDepartment of Chemistry, Bareilly College, Bareilly, (UP), IndiaDepartment of Chemistry, Bareilly College, Bareilly, (UP), IndiaEigenvalue, eigenvector and overlap matrix of nickel halide complex of N-allyl urea and N-allyl thiourea have been evaluated. Our results indicate that ligand field parameters (Dq, B’ and β) evaluated earlier by electronic spectra are very close to values evaluated with the help of eigenvalues and eigenvectors. Eigenvector analysis and population analysis shows that in bonding 4s, 4p, and 3dx2-y2, 3dyz orbitals of nickel are involved but the coefficient values differ in different complexes. Out of 4px, 4py, 4pz the involvement of either 4pz or 4py, is noticeable. The theoretically evaluated positions of infrared bands indicate that N-allyl urea is coordinated to nickel through its oxygen and N-allyl thiourea is coordinated to nickel through its sulphur which is in conformity with the experimental results.http://dx.doi.org/10.1155/2009/531719
spellingShingle P. D. Sharma
Shruti Srivastava
P. P. Singh
Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes
E-Journal of Chemistry
title Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes
title_full Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes
title_fullStr Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes
title_full_unstemmed Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes
title_short Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes
title_sort molecular mechanics and quantum chemistry based study of nickel n allyl urea and n allyl thiourea complexes
url http://dx.doi.org/10.1155/2009/531719
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