Determination of the highest occupied molecular orbital and conformational structures of morpholine based on its conformer-specific photoionization dynamics
So Young Eom, Yu Ran Lee, Sung Man Park, Chan Ho Kwon
Abstract
˙ conformer owing to the large FC factors, whose adiabatic ionization energy was determined to be 8.1003 ± 0.0005 eV. Consequently, adiabatic ionization arises because of electron removal from the highest occupied molecular orbital consisting of the nonbonding orbital of the N atom in the Chair-Ax conformer.
Topics & Concepts
Conformational isomerismChemistryPhotoionizationMorpholineIonization energyCrystallographyHOMO/LUMOIonic bondingIonizationCyclohexane conformationLone pairComputational chemistryStereochemistryIonMoleculeHydrogen bondMedicinal chemistryOrganic chemistryAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer StudiesMolecular Spectroscopy and Structure