Quantum computational, spectroscopic and molecular docking studies on 2-acetylthiophene and its bromination derivative
M. Habib Rahuman, S. Muthu, BR. Raajaraman, M. Raja
Topics & Concepts
ChemistryNatural bond orbitalHOMO/LUMOComputational chemistryBasis setMoleculeMolecular orbitalDensity functional theoryRaman spectroscopyPhysical chemistryOrganic chemistryQuantum mechanicsPhysicsNonlinear Optical Materials ResearchFree Radicals and AntioxidantsBioactive Compounds and Antitumor Agents