Molecular structure, Hirshfeld surface analysis, spectroscopic (FT-IR, Laser-Raman, UV–vis. and NMR), HOMO-LUMO and NBO investigations on N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide

Abstract

The structural geometry, vibrational wavenumbers (FT-IR and Raman), 1H and 13C NMR chemical shifts and UV–vis. electronic absorption wavelengths of N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide (C23H22N2O2S) molecule were studied using experimental and computational methods. The theoretical investigations were performed by using DFT/B3LYP functional with the 6-311G(d,p) basis set in the ground state of the title molecule. The HOMO and LUMO analyses were theoretically investigated to support electronic transitions in UV–vis. spectrum of the compound. The vibrational band assignments of the calculated harmonic wavenumbers were obtained in terms of potential energy distribution (PED) analysis by using VEDA4 program. The Hirshfeld surface analysis was done to describe intermolecular interactions in crystal packing of the compound. The NH⋯N intramolecular hydrogen bonding interaction in the compound was investigated with NBO analysis. The experimental records on molecular geometry and spectral results have been showed that the correlation between experimental and theoretical data is in a good agreement.