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Medicinal-Pharmaceutical Chemistry Commons

Open Access. Powered by Scholars. Published by Universities.®

2011

Acetic acid hydrazide

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Thermochemistry And Bond Energies Of Acetohydrazide, Amides And Cyclic Alkyl Ethers, Sumit Charaya May 2011

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 ΔHf°(298K). Molecular structures, vibration frequencies and internal rotor potentials were calculated at DFT level. The enthalpies of the parent molecules ...