Ontology highlight
ABSTRACT:
SUBMITTER: Rajendran ND
PROVIDER: S-EPMC7228959 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
Rajendran Niranjana Devi ND Mookan Natarajan N Samuel Israel I Mookan Sarath Babu SB Munusamy Govindarajan G Gurudeeban Selvaraj S Kaliamurthi Satyavani S
Journal of molecular modeling 20200515 6
The theoretical charge density study for the gas phase of anti-leprosy drug Dapsone has been carried out in the light of the theory of atoms in molecules using density functional theory employing B3LYP(6-311G++(d, p) hybrid functional completed with dispersion corrections. The Hirshfeld surface analysis as well as fingerprint plots has been utilized to visualize and quantify the intermolecular contacts present in the molecule. The topological properties such as electron density and its Laplacian ...[more]