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A quantitative empirical treatment of 13 C NMR chemical shift variations on successive substitution of methane by halogen atoms
Author(s) -
Gasteiger Johann,
Suryanarayana Iragavarapu
Publication year - 1985
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260230304
Subject(s) - chemistry , halogen , electronegativity , polarizability , chemical shift , methane , carbon 13 nmr , computational chemistry , atom (system on chip) , substitution (logic) , carbon fibers , molecule , organic chemistry , materials science , composite number , composite material , alkyl , computer science , programming language , embedded system
Abstract The 13 C NMR chemical shifts of halogen‐substituted methanes are reproduced by a linear two‐parameter equation. The parameters consist of the charge on the carbon atom, as calculated by iterative partial equalization of orbital electronegativity, and the square of the mean molecular polarizability.