Quasirelativistic study of125Te nuclear magnetic shielding constants and chemical shifts

Masahiko Hada; Jian Wan; Ryoichi Fukuda; Hiroshi Nakatsuji

doi:10.1002/jcc.1103

Quasirelativistic study of125Te nuclear magnetic shielding constants and chemical shifts

Journal of Computational Chemistry ◽

10.1002/jcc.1103 ◽

2001 ◽

Vol 22 (13) ◽

pp. 1502-1508 ◽

Cited By ~ 20

Author(s):

Masahiko Hada ◽

Jian Wan ◽

Ryoichi Fukuda ◽

Hiroshi Nakatsuji

Keyword(s):

Chemical Shifts ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids

Chemistry ◽

10.3390/chemistry3030072 ◽

2021 ◽

Vol 3 (3) ◽

pp. 1005-1021

Author(s):

Heike Fliegl ◽

Maria Dimitrova ◽

Raphael J. F. Berger ◽

Dage Sundholm

Keyword(s):

Current Density ◽

Visual Inspection ◽

Ring Current ◽

Chemical Shifts ◽

Magnetic Shielding ◽

Free Base ◽

Nmr Chemical Shifts ◽

1H Nuclear Magnetic Resonance ◽

Shielding Constants ◽

Nuclear Magnetic

A recently developed methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities is used for studying spatial contributions including ring-current contributions to 1H nuclear magnetic resonance (NMR) chemical shifts of aromatic and anti-aromatic free-base porphyrinoids. Our approach allows a visual inspection of the spatial origin of the positive (shielding) and negative (deshielding) contributions to the nuclear magnetic shielding constants. Diatropic and paratropic current-density fluxes yield both shielding and deshielding contributions implying that not merely the tropicity of the current density determines whether the contribution has a shielding or deshielding character. Instead the shielding or deshielding contribution is determined by the direction of the current-density flux with respect to the studied nucleus.

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On the convergence ofMBPT andCC nuclear magnetic shielding constants ofBH toward the fullCI limit

International Journal of Quantum Chemistry ◽

10.1002/qua.560560847 ◽

1995 ◽

Vol 56 (S29) ◽

pp. 437-442 ◽

Cited By ~ 21

Author(s):

J�rgen Gauss ◽

Kenneth Ruud

Keyword(s):

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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Effect of perturbation of the atomic basis on nuclear magnetic shielding constants for small molecules

Theoretical and Experimental Chemistry ◽

10.1007/bf00534415 ◽

1989 ◽

Vol 24 (5) ◽

pp. 511-515 ◽

Cited By ~ 1

Author(s):

E. O. Voronkov ◽

V. V. Kuz'menko ◽

V. V. Rossikhin

Keyword(s):

Small Molecules ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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INDO [intermediate neglect of differential overlap] perturbation theory of magnetic shielding constants. Cabon-13 chemical shifts

Journal of the American Chemical Society ◽

10.1021/ja00767a002 ◽

1972 ◽

Vol 94 (12) ◽

pp. 4069-4076 ◽

Cited By ~ 66

Author(s):

Paul D. Ellis ◽

Gary E. Maciel ◽

James W. McIver

Keyword(s):

Perturbation Theory ◽

Chemical Shifts ◽

Magnetic Shielding ◽

Shielding Constants ◽

Neglect Of Differential Overlap

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Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach

The Journal of Chemical Physics ◽

10.1063/1.2565724 ◽

2007 ◽

Vol 126 (8) ◽

pp. 081101 ◽

Cited By ~ 51

Author(s):

Yunlong Xiao ◽

Daoling Peng ◽

Wenjian Liu

Keyword(s):

Relativistic Theory ◽

Magnetic Shielding ◽

Decomposition Approach ◽

Orbital Decomposition ◽

Shielding Constants ◽

Nuclear Magnetic

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Calculation of nuclear magnetic shielding constants by the method of gauge-invariant atomic orbitals using Gaussian functions

Journal of Magnetic Resonance (1969) ◽

10.1016/0022-2364(79)90160-4 ◽

1979 ◽

Vol 33 (3) ◽

pp. 497-503 ◽

Cited By ~ 3

Author(s):

R.M Aminova ◽

H.I Zoroatskaya ◽

Yu.Yu Samitov

Keyword(s):

Magnetic Shielding ◽

Gauge Invariant ◽

Atomic Orbitals ◽

Gaussian Functions ◽

Shielding Constants ◽

Nuclear Magnetic

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Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

The Journal of Chemical Physics ◽

10.1063/1.2424713 ◽

2007 ◽

Vol 126 (3) ◽

pp. 034510 ◽

Cited By ~ 48

Author(s):

Jacob Kongsted ◽

Christian B. Nielsen ◽

Kurt V. Mikkelsen ◽

Ove Christiansen ◽

Kenneth Ruud

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Liquid Water ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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H2 O, H2 , HF, F2 and F2 O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2500 ◽

2009 ◽

Vol 47 (11) ◽

pp. 959-970 ◽

Cited By ~ 28

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches

The Journal of Chemical Physics ◽

10.1063/1.2736702 ◽

2007 ◽

Vol 126 (21) ◽

pp. 214101 ◽

Cited By ~ 59

Author(s):

Yunlong Xiao ◽

Wenjian Liu ◽

Lan Cheng ◽

Daoling Peng

Keyword(s):

Relativistic Theory ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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Toward an Accurate Determination of195Pt Chemical Shifts by Density Functional Computations: The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters

Inorganic Chemistry ◽

10.1021/ic052143y ◽

2006 ◽

Vol 45 (8) ◽

pp. 3316-3324 ◽

Cited By ~ 47

Author(s):

Mariusz Sterzel ◽

Jochen Autschbach

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Chemical Shifts ◽

Structural Parameters ◽

Accurate Determination ◽

Magnetic Shielding ◽

Shielding Constants ◽

Density Functional Computations

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