Using theoretical descriptors in quantitative structure–property relationships: gas phase acidity of some hydrocarbons and nitrohydrocarbons

Autor:	L. Y. Wilson, George R. Famini, Alfred H. Lowrey
Rok vydání:	1997
Předmět:	Model equation Chemistry Correlation analysis Physical chemistry Quantitative structure Thermodynamics Quantum Gas phase
Zdroj:	Journal of the Chemical Society, Perkin Transactions 2. :1381-1388
ISSN:	1364-5471 0300-9580
Popis:	Calculation of the gas phase acidity of some hydrocarbons and nitrohydrocarbons is studied using direct (quantum mechanical) methods as well as a model equation, derived with the aid of correlation analysis, relating empirical values to computational molecular parameters. Agreement between directly calculated and empirical values is improved by correlation equations. The correlation analysis model is statistically significant and physically reasonable; gas phase acidity increases with acidity modelling parameters and decreases with basicity modelling parameters.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e8ceb9abb684f0040c43f4247d4837e3 https://doi.org/10.1039/a607448k Zobrazit plný text záznamu