For three series of mono-, di-, and trisubstituted
pyridines, respectively, available incremental methods and
calculation programs for estimating the corresponding 13C
NMR chemical shifts were employed and compared
with the results obtained. The following methods and programs were
used for testing them for their
accuracy: simple pyridine increments, a simplified increment
calculation on the base of benzene increments
(program AROSIM
,
), the calculation method of Fürst
and Pretsch
−
(Carbon-13 module for
ChemWindows),
SPECAL from Specinfo (a database founded calculation
program), CSPEC2,
,
gNMR,
CNMR, and
HyperNMR, respectively.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.