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Thermochemistry And Bond Energies Of Acetohydrazide, Amides And Cyclic Alkyl Ethers, Sumit Charaya

Theses

Structure, thermochemical properties, bond energies and internal rotation potentials of Acetic Acid Hydrazide (CH₃CONHNH₂), Acetamide (CH₃CONH₂) and N-methyl Acetamide (CH3CONHCH3) and their radicals corresponding to loss of hydrogen atom have been studied. Gas phase standard enthalpies of formation and bond energies were calculated using the DFT methods B3LYP/6-31G(d,p), B3LYP/6-31G(2d,2p) and the composite CBS-QB3 methods employing a series of work reactions to further improve accuracy of the ΔH_f°(298K). Molecular structures, vibration frequencies and internal rotor potentials were calculated at DFT level. The enthalpies of the parent molecules CH₃-C=ONHNH_{2 …}