Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and Molecular docking
Veena S. Kumar, Y. Sheena Mary, Y. Shyma Mary, Goncagül Serdaroğlu, Ali Shokuhi Rad, M.S. Roxy, P.S. Manjula, B.K. Sarojini
Topics & Concepts
Docking (animal)ChemistryConformational isomerismHydrogen bondMoleculeIntermolecular forceStereochemistry1,2,4-TriazoleComputational chemistryHalogenPotential energy surfaceTriazoleReactivity (psychology)Interaction energyCrystallographyOrganic chemistryAlkylMedicineAlternative medicinePathologyNursingSynthesis and biological activitySynthesis and Characterization of Heterocyclic CompoundsSynthesis and Biological Evaluation