Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane
Mouhi Eddine Hachim, Karima Sadik, Said Byadi, Aziz Aboulmouhajir
Topics & Concepts
Conformational isomerismChemistryNatural bond orbitalHyperpolarizabilityBasis setPolarizabilityMolecular orbitalMolecular physicsComputational chemistryDensity functional theoryAtomic physicsMoleculePhysicsOrganic chemistryNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesFree Radicals and Antioxidants