An ab initio study comparing NMR shielding tensor calculations for LORG, Gaussian94 and DFT methods on dimethoxy benzene.

被引：0

作者：

Kirby, RA ^{[1
]}

Buchanan, GW ^{[1
]}

Salahub, DR ^{[1
]}

Hansen, AE ^{[1
]}

机构：

[1] BIOCHEM THERAPEUT INC,LAVAL,PQ H7V 4A7,CANADA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1996年 / 212卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：81 / COMP

页数：1

共 9 条

[1] Ab initio and DFT calculations of the dipole polarizability and the second dipole hyperpolarizability of benzene.
Soscún, H
Hernández, J
Escobar, R
Alvarado, Y
Hinchliffe, A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 220 : U211 - U211
[2] Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: Ab initio LORG calculations for C-13 and O-17 in norbornenone
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Hansen, AE
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, 57 (02) : 199 - 205
[3] Ab initio study of the Pauling-London-Pople (ring current) effect: LORG calculation and analysis of the NMR shielding tensors in a Sondheimer aromatic annulene and a non-aromatic analogue
Bilde, M
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[4] Ab initio hybrid DFT-GIAO calculations of the shielding produced by carbon-carbon bonds and aromatic rings in 1H NMR spectroscopy
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Elguero, J.
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[5] Ab initio hybrid DFT-GIAO calculations of the shielding produced by carbon-carbon bonds and aromatic rings in 1H NMR spectroscopy
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[6] Ab initio study of the Pauling-London-Pople (ring current) effect: LORG calculation and analysis of the NMR shielding tensors in a Sondheimer aromatic annulene and a non-aromatic analogue
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[7] Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF6 molecules, X = S, Se, Te, Mo, and W
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[8] Electron correlation and the lone pair effect in the phosphorous and arsenious acids:: ab initio study of molecular structure and DFT calculations of 31P NMR spectra
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CHEMICAL PHYSICS LETTERS, 2003, 376 (3-4) : 364 - 369
[9] Vibrational spectra, NBO analysis, first order hyperpolarizabilities, thermodynamic functions and NMR chemical shielding anisotropy (CSA) parameters of 5-nitro-2-furoic acid by ab initio HF and DFT calculations
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Lalitha, S.
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