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Empirical computation of 13 C NMR chemical shifts
Author(s) -
Jaime Carlos
Publication year - 1990
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.1260280109
Subject(s) - chemistry , van der waals force , chemical shift , computational chemistry , carbon 13 nmr , molecular mechanics , van der waals radius , thermodynamics , molecular dynamics , organic chemistry , molecule , physics
An equation correlating 13 C NMR chemical shifts and the global van der Waals energy of the carbon atoms (rms deviation δ ≤ 2.6 ppm) in aliphatic hydrocarbons, alcohols and chlorinated derivatives was derived. Molecular mechanics calculations have been used to determine the global van der Waals energy.