Publication | Closed Access

Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

EngineeringNatural SciencesApplied PhysicsConformational StabilityConformational StudyNmr PredictionsComputational ChemistryQuantum ChemistryChemistryLowest Energy ConformersSpectra-structure CorrelationAb-initio Method