Molecular mechanics (MM3). Calculations on nitrogen-containing aromatic heterocycles

Autor:	Linrong Yang, Norman L. Allinger, Julia C. Tai
Rok vydání:	1993
Předmět:	chemistry.chemical_element General Chemistry Biochemistry Molecular mechanics Nitrogen Catalysis Standard enthalpy of formation Force field (chemistry) chemistry.chemical_compound Dipole Colloid and Surface Chemistry chemistry Computational chemistry Pyridine Molecule Pyrrole
Zdroj:	Journal of the American Chemical Society. 115:11906-11917
ISSN:	1520-5126 0002-7863
Popis:	The MM3 force field has been extended to cover aromatic heterocycles of the pyridine and pyrrole types. Structures (32 compounds), heats of formation (35 compounds), dipole moments (35 compounds), and vibrational spectra (11 compounds) have been examined, and the results are good for structure and fair for the other its
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1833f6e5f0d4479bdc74b2c5f5e31b8d https://doi.org/10.1021/ja00078a032 Zobrazit plný text záznamu