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Titolo:
Influence of gamma-hydrogens (hydrogens three bonds away) in calculating C-13 chemical shifts of acyclic alkanes and alcohols
Autore:
Saikia, A; Suryanarayana, I;
Indirizzi:
Reg Res Lab, Jorhat 785006, Assam, India Reg Res Lab Jorhat Assam India 785006 es Lab, Jorhat 785006, Assam, India
Titolo Testata:
MAGNETIC RESONANCE IN CHEMISTRY
fascicolo: 3, volume: 37, anno: 1999,
pagine: 214 - 218
SICI:
0749-1581(199903)37:3<214:IOG(TB>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALIPHATIC-ALCOHOLS; ANGLE;
Keywords:
NMR; C-13 NMR chemical shifts; acyclic alkanes; acyclic alcohols; partial atomic charge; effective gamma-hydrogens;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
27
Recensione:
Indirizzi per estratti:
Indirizzo: Suryanarayana, I Reg Res Lab, Jorhat 785006, Assam, India Reg Res Lab Jorhat Assam India 785006 5006, Assam, India
Citazione:
A. Saikia e I. Suryanarayana, "Influence of gamma-hydrogens (hydrogens three bonds away) in calculating C-13 chemical shifts of acyclic alkanes and alcohols", MAGN RES CH, 37(3), 1999, pp. 214-218

Abstract

The C-13 NMR chemical shifts of acyclic alkanes and alcohols are reproduced by an equation having two parameters, the charge on the carbon atom as calculated by iterative partial equalization of orbital electronegativity andthe effective number of hydrogen atoms three bonds away from the carbon atom under consideration. The data sets consist of 183 carbons of all alkane isomers up to C-8 and 184 carbons of aliphatic alcohol isomers up to C-8. The alkane carbons are correlated with a correlation coefficient of 0.994 and a standard deviation of 1.06 ppm and the alcohol carbons with a correlation coefficient of 0.997 and a standard deviation of 1.37 ppm. The influenceof effective number of hydrogen atoms three bonds away is discussed in terms of 1,4 steric interactions in the molecules. Copyright (C) 1999 John Wiley & Sons, Ltd.

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Documento generato il 05/04/20 alle ore 19:26:04