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Theoretical calculations of geometrical structure and vibrational wavenumbers, nuclear magnetic behavior and natural bond orbital  ( NBO) analysis were carried out using density functional (DFT/B3LYP) method with 6-311++G(d, p) as basis set for diethyl (2-amino-3-cyano-4 H -chromen-4-yl)phosphonate (DACHP;  1 ), diethyl (2-amino-6-chloro-3-cyano-4 H -chromen-4-yl)phosphonate (CDACHP;  2 ) and diethyl (2-amino-6-bromo-3-cyano-4 H -chromen-4-yl)phosphonate (BDACHP;  3 ). The global reactivity descriptors are also calculated and compared at same level of theory for all the three molecules. The FT-IR spectra of the compounds under study were measured in their condensed state. The calculated scaled vibrational wavenumbers were found in good agreement with the experimental wavenumbers. Hyper-conjugative interactions and charge delocalization within the molecules were studied using NBO analysis to explore their stability.  1 H NMR and  13 C NMR chemical shifts of the title molecules were calculated by the GIAO method and compared with experimental results, and good correlations were accomplished. Molecular docking studies were performed for all the three molecules ( 1 – 3)  to elicit their possible potential as an effective drug.

polycyclic aromatic compounds

Diethyl (2-Amino-3-Cyano-4 H -Chromen-4-yl)Phosphonate and Its Halogenated Derivatives as Effective Drug: A Theoretical and an Experimental Spectroscopic Study