N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies
J. Jayashankar, M.K. Hema, Ghodrat Mahmoudi, A. Masoudiasl, Michal Dušek, Morteza Montazerozohori, C.S. Karthik, N.K. Lokanath
Topics & Concepts
ChemistryIntermolecular forceAtoms in moleculesHydrogen bondCrystal structure predictionCrystal structureMoleculeCrystallographyDensity functional theoryHOMO/LUMOComputational chemistrySupramolecular chemistryMolecular orbitalCrystal (programming language)Topology (electrical circuits)Organic chemistryComputer scienceMathematicsProgramming languageCombinatoricsCrystallography and molecular interactionsNonlinear Optical Materials ResearchComputational Drug Discovery Methods