Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1229714 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015 | 12 Pages |
Abstract
In this work, the complete vibrational assignment with PED of Salicylaldehyde p-methylphenylthiosemicarbazone (SMPTSC) were calculated using Pulay's density functional theory (DFT) based on scaled quantum chemical approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Atomic charge distribution of SMPTSC.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
E. Elamurugu Porchelvi, S. Muthu,