Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

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
Hauptverfasser: Abdul Jaleel, U. C., Rakhila, M., Parameswaran, Geetha
Format: Artikel
Sprache:eng
Schlagworte:
Amino acids
Chemistry
Computational chemistry
Methods
Studies
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Zusammenfassung: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.
ISSN:1687-7985
1687-7993
DOI:10.1155/2010/787813