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Microcomputer‐based 13 C NMR spectral simulation of substituted alkanes
Author(s) -
Hearmon R. Angus
Publication year - 1986
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.1260241112
Subject(s) - chemistry , microcomputer , substituent , desk , chemical shift , interpretation (philosophy) , carbon 13 nmr , nmr spectra database , spectral line , computational chemistry , analytical chemistry (journal) , organic chemistry , computer science , programming language , chip , physics , astronomy , operating system , telecommunications
The empirical prediction of 13 C NMR chemical shifts using the Lindeman‐Adams rules and substituent chemical shift parameters is a useful aid for the chemist in the interpretation of spectra. The program Alkanes, written in Basic for a desk‐top microcomputer, automates the chemical shift estimation.