Simulation of13C NMR chemical shifts for polychlorinated and polybrominated oxybenzenes with two-particle increment scheme

Autor:	V. I. Dostovalova, Y. Knuutinen, Jaakko Paasivirta, Erkki Kolehmainen, L. A. Fedorov
Rok vydání:	1994
Předmět:	Chemistry Chemical shift Particle Physical chemistry Organic chemistry General Chemistry Carbon-13 NMR
Zdroj:	Russian Chemical Bulletin. 43:566-573
ISSN:	1573-9171 1066-5285
DOI:	10.1007/bf00699825
Popis:	A two-particle system of OY-Cl and OY-Br mixed increments for predicting13C NMR chemical shifts of polyhalogenated polyoxybenzenes has been developed. It has been found that only theortho- and para-interactions of the OY and Hal substituents contribute significantly to the13C chemical shifts and that theortho-effects of the OY located between Ha1 and H and those of the OY located between two Ha1 atoms are different. Additional effects are due to solvating solvents. The increment scheme is predictive over the whole class of compounds under consideration and may be realized on personal computers.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fc13bf4d37daf278d80a662e693dfa88 https://doi.org/10.1007/bf00699825 Zobrazit plný text záznamu Full text from SpringerLink