Computational Insights on Electronic Structure, Spectral Characteristics of Aminonaphthoquinone Derivatives

Author(s)	Dr. Maneesha Nanaji Shewale
Country	India
Abstract	The alkyl amino derivatives of 1,4-naphthoquinones exhibit interesting chemical and biological characteristics, including anticancer activities. Dispersion corrected M06-2X based density functional theory has been employed to characterize electronic structures and UV-visible spectra of 2-chloro-3-(n-alkylamino)- 1,4-naphthoquinone and 2-bromo-3-(n-alkylamino)- 1,4-naphthoquinones (alkyl: methyl, ethyl, propyl and butyl) to study the effect of increasing alkyl chain. These molecules are stabilised through intramolecular hydrogen bonding which reflects in the characteristic N–H vibrational frequency appearing at ~3300 cm-1. Underlying hydrogen bonding interactions are analyzed through MESP topography and non-covalent interaction (NCI) analyses. Frontier orbital analyses reveal that the HOMO is localized over the substituted amine moiety of naphthoquinones derivatives. In addition, better intermolecular interactions were observed by Hirshfeld surface analysis.
Keywords	aminonaphthoquinone, Density Functional Theory, MESP, hirshfeld analysis
Field	Chemistry
Published In	Volume 8, Issue 2, March-April 2026
Published On	2026-03-02
DOI	https://doi.org/10.36948/ijfmr.2026.v08i02.72119

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