Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4 -fluorobenzophenone (FAB)

Abstract

In this work, synthesis, and crystal structure of molecule 2-amino-4 -fluorobenzophenone (FAB) is con- firmed by using FT-IR, FT-Raman, 1 H and 13 C NMR chemical shifts, compared with calculated parameters using B3LYP/ 6-311 + G(d) basis sets in water were found in good agreement. The optimized geometry of the molecule (FAB) was compared to the experimental XRD values. DFT calculations of the molec- ular electrostatic potential (MEP), frontier molecular orbitals (FMO), Hirshfeld surface analysis, Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. In sil- ico molecular docking analyses of molecule (FAB) have been done with vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitors. Further, the bioavailability of molecule (FAB) was investigated by ADME and p450 analyses.