Ab initio hybrid DFT-GIAO calculations of the shielding produced by carbon-carbon bonds and aromatic rings in 1H NMR spectroscopy

被引：76

作者：

Alkorta, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

NEW JOURNAL OF CHEMISTRY | 1998年 / 22卷 / 04期

关键词：

D O I：

10.1039/a708743h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Theoretical calculations of H-1 shieldings by single, double and triple CC bonds as well as by aromatic rings (benzene, cyclopropenyl cation and hexafluorobenzene) have been performed using ab initio MO theory. As an illustration of the methodological approach, absolute chemical shieldings of H-1-, C-13-, O-17- and F-19-containing molecules have been calculated. The results, both inter- and intramolecular, range from good to excellent. The relative chemical shifts of some large molecules having strongly shielded protons are conveniently reproduced.

引用

页码：381 / 385

页数：5

共 19 条

[1] Ab initio hybrid DFT-GIAO calculations of the shielding produced by carbon-carbon bonds and aromatic rings in 1H NMR spectroscopy
Alkorta, I.
Elguero, J.
New Journal of Chemistry, 22 (04):
[2] Conformational analysis of tetrahydrofuran and tetrahydrothiopene using 1H NMR spectroscopy and ab initio calculations
A. V. Chertkov
O. I. Pokrovskiy
A. K. Shestakova
V. A. Chertkov
Chemistry of Heterocyclic Compounds, 2008, 44 : 621 - 623
[3] CONFORMATIONAL ANALYSIS OF TETRAHYDROFURAN AND TETRAHYDROTHIOPENE USING 1H NMR SPECTROSCOPY AND ab initio CALCULATIONS
Chertkov, A. V.
Pokrovskiy, O. I.
Shestakova, A. K.
Chertkov, V. A.
CHEMISTRY OF HETEROCYCLIC COMPOUNDS, 2008, 44 (05) : 621 - 623
[4] NMR spectroscopy in environmental chemistry:: 1H and 13C NMR chemical shift assignments of chlorinated dibenzothiophenes based on two-dimensional NMR techniques and ab initio MO and DFT/GIAO calculations
Kolehmainen, E
Koivisto, J
Nikiforov, V
Peräkylä, M
Tuppurainen, K
Laihia, K
Kauppinen, R
Miltsov, SA
Karavan, VS
MAGNETIC RESONANCE IN CHEMISTRY, 1999, 37 (10) : 743 - 747
[5] Experimental gas phase 1H NMR spectra and basis set dependence of ab initio GIAO MO calculations of 1H and 13C NMR absolute shieldings and chemical shifts of small hydrocarbons
Zuschneid, T
Fischer, H
Handel, T
Albert, K
Häfelinger, G
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2004, 59 (10): : 1153 - 1176
[6] Experimental gas phase 1H NMR spectra and basis set dependence of ab initio GIAO MO calculations of 1H and 13C NMR absolute shieldings and chemical shifts of small hydrocarbons
Zuschneid, Thomas
Fischer, Holger
Handel, Thomas
Albert, Klaus
Häfelinger, Günter
Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2004, 59 (10): : 1153 - 1176
[7] Dynamic 1H NMR study around the heteroaryl-carbon and carbon-carbon single bonds and also around carbon-carbon double bond in a particular phosphorous ylide involving a 2-methyl indole
Habibi-Khorassani, Sayyed Mostafa
Maghsoodlou, Malek Taher
Ebrahimi, Ali
Farahani, Fatemeh Vasheghani
Mosaddeg, Elahe
Kazemain, Mohammad Amin
TETRAHEDRON LETTERS, 2009, 50 (26) : 3621 - 3624
[8] Dissolution mechanisms of water in depolymerized silicate melts:: Constraints from 1H and 29Si NMR spectroscopy and ab initio calculations
Xue, XY
Kanzaki, M
GEOCHIMICA ET COSMOCHIMICA ACTA, 2004, 68 (24) : 5027 - 5057
[9] Pronounced stereospecificity of 1H, 13C, 15N and 77Se shielding constants in the selenophenyl oximes as shown by NMR spectroscopy and GIAO calculations
Afonin, Andrei V.
Pavlov, Dmitry V.
Ushakov, Igor A.
Schmidt, Elena Yu.
Mikhaleva, Al'bina I.
MAGNETIC RESONANCE IN CHEMISTRY, 2009, 47 (10) : 879 - 884
[10] Ab-initio quantum-mechanical GIAO calculation of the anisotropic effect of C-C and X-C single bonds -: application to the 1H NMR spectrum of cyclohexane
Klod, S
Koch, A
Kleinpeter, E
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 2002, (09): : 1506 - 1509

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