Molecular mechanics (MM3). Calculations of furan, vinyl ethers, and related compounds

Autor:	L.G. Yan, Norman L. Allinger
Rok vydání:	1993
Předmět:	Vinyl alcohol Ether General Chemistry Methyl vinyl ether Biochemistry Molecular mechanics Catalysis Force field (chemistry) Standard enthalpy of formation chemistry.chemical_compound Colloid and Surface Chemistry chemistry Furan Physical chemistry Molecule
Zdroj:	Journal of the American Chemical Society. 115:11918-11925
ISSN:	1520-5126 0002-7863
DOI:	10.1021/ja00078a033
Popis:	The structures, conformational energies, and heats of formation of 21 compounds and the vibrational spectra for four molecules (vinyl alcohol, methyl vinyl ether, furan, and p-dioxin) were studied, and parameters were developed for the MM3 force field to describe these compounds. The structures and energies are fit well, but the spectroscopic data are fit less well (average rms error of 86 cm -1 over four compounds)
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5b2a6f7ee095924591624130be7e740c https://doi.org/10.1021/ja00078a033 Zobrazit plný text záznamu