Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration
Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil S. Kamounah
Topics & Concepts
Intramolecular forceDensity functional theoryRing (chemistry)EnolChemistryMoleculeVibrationComputational chemistryPotential energyHydrogen bondBendingGaussMolecular physicsAtomic physicsPhysicsQuantum mechanicsStereochemistryThermodynamicsCatalysisBiochemistryOrganic chemistryMolecular Spectroscopy and StructureAdvanced Chemical Physics StudiesCrystallography and molecular interactions