Effect of solvent role in electronic properties, band gap, electron injection barrier, charge transport nature, topology studies (ELF, LOL, RDG), and optical properties of azoles for multifunctional applications
Ahmad Irfan, Mohamed Hussien, Aijaz Rasool Chaudhry, Muhammad Abdul Qayyum, Abdullah G. Al‐Sehemi, S. Selvakumari, S. Muthu
Topics & Concepts
ChemistryHOMO/LUMOPolarizable continuum modelDensity functional theoryBand gapSolvationComputational chemistrySolvent effectsMolecular orbitalSolvatochromismTime-dependent density functional theoryMoleculeSolventOrganic chemistryPhysicsCondensed matter physicsOrganic Chemistry Cycloaddition ReactionsFree Radicals and AntioxidantsChemistry and Chemical Engineering