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Simple Trends in NMR Spectra of Vinyl Polymers: The 1 H NMR Spectrum of Poly(propylene)
Author(s) -
Monaco Guglielmo,
Zambelli Adolfo
Publication year - 2005
Publication title -
macromolecular chemistry and physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.57
H-Index - 112
eISSN - 1521-3935
pISSN - 1022-1352
DOI - 10.1002/macp.200400375
Subject(s) - chemical shift , tacticity , proton , methylene , polymer , chemistry , nmr spectra database , spectral line , ab initio , proton nmr , carbon 13 nmr , parametrization (atmospheric modeling) , vinyl polymer , computational chemistry , stereochemistry , physics , organic chemistry , copolymer , quantum mechanics , astronomy , polymerization , radiative transfer
Summary: The tacticity spreading of chemical shifts in the proton NMR spectrum of poly(propylene) in solution has been analyzed first qualitatively, taking advantage of known trends in both proton chemical shift and conformational statistics of vinyl polymers as summarized in the telephone rule, and then quantitatively using ab initio computations, empirical additivity schemes of proton chemical shifts, and conformational averages according to models of different rotational isomeric states. The very good results obtained, both qualitatively and quantitatively, stem from the relatively easy parametrization of proton chemical shift and establish a successful application of the telephone rule, also for proton NMR spectra.Anti and syn labeling of methylene hydrogens in m and r diads.