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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| Format: | Article |
| Language: | English |
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Wiley
2009-01-01
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| 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. |
| format | Article |
| id | doaj-art-3e2da9bbbecd43908eef5dc960dfb13b |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2009-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| 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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