Publication | Open Access
Notizen: MOA Calculations of CH Stretching Frequencies and Dissociation Energies in Hydrocarbons
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1973
Year
EngineeringComputational ChemistryChemistryCh Stretching FrequenciesSpectra-structure CorrelationOverlap IntegralsBiophysicsPhysicsChemical BondPhysical ChemistryQuantum ChemistryAb-initio MethodCh BondsMoa CalculationsNatural SciencesNew FormulaHydrogen BondChemical KineticsMolecular FragmentationDissociation Energies
A relation between CH stretching frequencies and s characters of the corresponding bonds is obtained, using the data of CH, CHD and CHD 2 , groups in hydrocarbons and the maximum overlap approximation [MOA] method. A relationship between dissociation energies and overlap integrals of CH bonds is also found. A new formula for calculating bond energies in hydrocarbons is proposed.