The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S):Ab initiocalculations using optimized contracted basis sets-Reference-Cited by-同舟云学术

The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S):Ab initiocalculations using optimized contracted basis sets

Published:2001-07-15 Issue:3 Volume:115 Page:1324-1334
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Provasi Patricio F.,Aucar Gustavo A.,Sauer Stephan P. A.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.1379331

Reference59 articles.

1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

2. Basis-set dependence of nuclear spin-spin coupling constants

3. Basis sets and active space in multiconfigurational self-consistent field calculations of nuclear magnetic resonance spin–spin coupling constants

5. The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I)

Cited by 264 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Application of the Adiabatic Connection Random Phase Approximation to Electron–Nucleus Hyperfine Coupling Constants;The Journal of Physical Chemistry A;2024-08-20

2. Paramagnetic Properties of [An^IV(NO₃)₆]²⁻ Complexes (An = U, Np, Pu) Probed by NMR Spectroscopy and Quantum Chemical Calculations;Inorganic Chemistry;2024-07-02

3. Conformation Analysis and Stereodynamics of Symmetrically ortho-Disubstituted Carvacrol Derivatives;Molecules;2024-04-25

4. Delving into theoretical and computational considerations for accurate calculation of chemical shifts in paramagnetic transition metal systems using quantum chemical methods;Physical Chemistry Chemical Physics;2024

5. Diiminium Nucleophile Adducts Are Stable and Convenient Strong Lewis Acids**;Chemistry – A European Journal;2023-08-25