Article ID Journal Published Year Pages File Type
5394723 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► The molecular geometry of three nicotinamide complexes is calculated using the B3LYP/DFT method. ► The vibrational spectra of these complexes are computed at the same level of theory. ► The structure and vibrational spectra of the complexes are compared with the free nicotinamide molecules.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide
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