A quantum-chemical study of the thermodynamic properties of the CNOH3 isomers

Autor:	Yu. D. Orlov, A. N. Kizin, I. V. Stepnikov, Vladimir V. Turovtsev
Rok vydání:	2007
Předmět:	Formamide Quantum chemical chemistry.chemical_compound Nitrosomethane chemistry Thermodynamics Molecule Physical chemistry Physical and Theoretical Chemistry Potential energy Oxaziridine Conformational isomerism Cubic function
Zdroj:	Russian Journal of Physical Chemistry A. 81:317-319
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024407020318
Popis:	The B3LYP/6-311++G(3df,3pd) DFT method was used to determine the geometry and vibrational frequencies for the formamide, formaldoxime, nitrosomethane, oxaziridine, and formimide. The potential energy functions of the hindered internal rotations were calculated. The conformers of formaldoxime and formimide were determined. For all the molecules, including the conformers, the thermodynamic characteristics ΔfH° (298 K), S°(298 K), Cp(298 K), and ΔfG° (298 K) were determined. The temperature dependences Cp(T) within 298–1500 K were represented in the form of cubic polynomials.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c95c4d7d2a07b9d588918607b6c3b446 https://doi.org/10.1134/s0036024407020318 Zobrazit plný text záznamu Full text from SpringerLink