Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods
Computational tools, specifically molecular mechanical force field (MM+) and semiempirical (PM3) and density functional methods (DFT) are applied to sets of schiff bases and their complexes. The results are compared with experimental data. It is also found that the simulated IR spectra are in consis...
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| Veröffentlicht in: | Advances in Physical Chemistry 2010, Vol.2010 (2010), p.33-37 |
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| container_issue | 2010 |
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| container_title | Advances in Physical Chemistry |
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| creator | Abdul Jaleel, U. C. Rakhila, M. Parameswaran, Geetha |
| description | Computational tools, specifically molecular mechanical force field (MM+) and semiempirical (PM3) and density functional methods (DFT) are applied to sets of schiff bases and their complexes. The results are compared with experimental data. It is also found that the simulated IR spectra are in consistence with the experimental data. |
| doi_str_mv | 10.1155/2010/787813 |
| format | Article |
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| fulltext | fulltext |
| identifier | ISSN: 1687-7985 |
| ispartof | Advances in Physical Chemistry, 2010, Vol.2010 (2010), p.33-37 |
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| language | eng |
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| source | Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; Wiley-Blackwell Open Access Titles; Alma/SFX Local Collection |
| subjects | Amino acids Chemistry Computational chemistry Methods Studies |
| title | Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods |
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