Structural factors affecting 13C NMR chemical shifts of cellulose: a computational study
نویسندگان
چکیده
منابع مشابه
Substituent Effects on 13c Nmr Chemical Shifts in Dialkylaminophenylchlorophosphines
The relative chemical shifts and 2J(PC) coupling constants in the low-temperature limiting spectra of a series of Ph(R,N)PCl compounds [R = Me, Et, PhCH2, ‘Pr and c-Hex] differ for R = primary or secondary. For primary alkyl substituents, the more downfield signal exhibits a large, positive coupling and the more upfield resonance shows a small, negative coupling. These observations are reversed...
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The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...
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MOTIVATION An important quantity that arises in NMR spectroscopy experiments is the chemical shift. The interpretation of these data is mostly done by human experts; to our knowledge there are no algorithms that predict protein structure from chemical shift sequences alone. One approach to facilitate this process could be to compare two such sequences, where the structure of one protein has alr...
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ژورنال
عنوان ژورنال: Cellulose
سال: 2017
ISSN: 0969-0239,1572-882X
DOI: 10.1007/s10570-017-1549-6