Molecular orbital calculations on substituted carbodiimides

Autor:	R. Damrauer, Denis R. Williams
Rok vydání:	1971
Předmět:	chemistry.chemical_classification Internal rotation Substituent chemistry.chemical_compound chemistry Computational chemistry Yield (chemistry) Molecule Configurational stability Molecular orbital Chiropractics Physical and Theoretical Chemistry Lone pair Alkyl
Zdroj:	Theoretica Chimica Acta. 23:195-202
ISSN:	1432-2234 0040-5744
DOI:	10.1007/bf00526432
Popis:	Semi-empirical SCF calculations (INDO) are used to predict barriers to internal motion in substituted carbodiimides. The barriers calculated for dimethylcarbodiimide yield no great surprises and are in excellent agreement with that observed for an alkyl substituted molecule. We also demonstrate, as found for other systems, that a substituent bearing a lone pair of electrons gives considerable nitrogen configurational stability. On the other hand, cyano substitution seems to yield a molecule that is extremely flexible with essentially no barrier to internal rotation or inversion.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6f91f6fb41ae0f6b396aa682ba162f1a https://doi.org/10.1007/bf00526432 Zobrazit plný text záznamu Full text from SpringerLink