SPECTROSCOPIC, MESP AND HIRSHFELD SURFACE ANALYSIS ON TYRAMINE ALKALOID BY DENSITY FUNCTIONAL THEORY METHODS
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Abstract
In this study, the molecular, electronic and chemical properties of alkaloid compound tyramine (TYA) have been
investigated. The optimized molecular structure and vibrational frequencies have been calculated using B3LYP functional
with 6-311G(d,p) basis set. NBO analysis reveals that the stability and charge transfer interaction of the molecule. The
MESP analysis describes electrophilic and nucleophilic attack of the molecule. Hirshfeld surfaces and 2D fingerprint plots
estimate the intra and intermolecular charge transfer interactions of TYA.
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How to Cite
Priscilla, J., & Dhas, D. (2022). SPECTROSCOPIC, MESP AND HIRSHFELD SURFACE ANALYSIS ON TYRAMINE ALKALOID BY DENSITY FUNCTIONAL THEORY METHODS. Journal of Advanced Scientific Research, 11(3 Sup 7), 335-339. Retrieved from https://sciensage.info/index.php/JASR/article/view/1989
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Short Communication