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Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals

Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102, USA
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Author to whom correspondence should be addressed.
Academic Editor: Johan Jacquemin
Received: 24 November 2020 / Revised: 18 February 2021 / Accepted: 19 February 2021 / Published: 2 March 2021
Structures, 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 the 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 further to improve the accuracy of the ΔHf°(298 K). Molecular structures, vibration frequencies, and internal rotor potentials were calculated at the DFT level. The parent molecules’ standard formation enthalpies of CH3–C=ONHNH2, CH3–C=ONH2, and CH3–C=ONHCH3 were evaluated as −27.08, −57.40, and −56.48 kcal mol−1, respectively, from the CBS–QB3 calculations. Structures, internal rotor potentials, and C–H and N–H bond dissociation energies are reported. The DFT and the CBS-QB3 enthalpy values show close agreement, and this accord is attributed to the use of isodesmic work reactions for the analysis. The agreement also suggests this combination of the B3LYP/work reaction approach is acceptable for larger molecules. Internal rotor potentials for the amides are high, ranging from 16 to 22 kcal mol−1. View Full-Text
Keywords: thermochemistry; enthalpy of formation; bond energy; acetohydrazide; acetamide and N-Methyl acetamide thermochemistry; enthalpy of formation; bond energy; acetohydrazide; acetamide and N-Methyl acetamide
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MDPI and ACS Style

Charaya, S.; Bozzelli, J.W. Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals. Thermo 2021, 1, 15-31. https://0-doi-org.brum.beds.ac.uk/10.3390/thermo1010002

AMA Style

Charaya S, Bozzelli JW. Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals. Thermo. 2021; 1(1):15-31. https://0-doi-org.brum.beds.ac.uk/10.3390/thermo1010002

Chicago/Turabian Style

Charaya, Sumit, and Joseph W. Bozzelli 2021. "Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals" Thermo 1, no. 1: 15-31. https://0-doi-org.brum.beds.ac.uk/10.3390/thermo1010002

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