Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1171, Issue -, Pages 696-705Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2018.06.038
Keywords
N-(12-amino-9,10-dihydro-9,10-ethanoanthracen-11-yl)-4-methylbenzenesulfonamide; Molecular structure; Hirshfeld surface analysis; Vibrational spectroscopy; NMR chemical shifts; UV-Vis. spectroscopy
Categories
Funding
- Deanship of Scientific Research at King Saud University [RGP-163]
Ask authors/readers for more resources
The structural geometry, vibrational wavenumbers (FT-IR and Raman), H-1 and C-13 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 N-H center dot center dot center dot N intra-molecular 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. (C) 2018 Published by Elsevier B.V.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available