Modern quantum chemical methods for calculating spin-spin coupling constants: theoretical basic and structural applications in chemistry

被引：105
|
作者：
Rusakov, Yu Yu [1 ]
Krivdin, L. B. [1 ]
机构：
[1] Russian Acad Sci, AE Favorsky Irkutsk Inst Chem, Siberian Branch, Ul Favorskogo 1, Irkutsk 664033, Russia
来源：
RUSSIAN CHEMICAL REVIEWS | 2013年 / 82卷 / 02期
关键词：
AB-INITIO CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; GAUSSIAN-BASIS SETS; CENTER-DOT-N; CORRELATED MOLECULAR CALCULATIONS; DENSITY-FUNCTIONAL CALCULATIONS; N-15; NMR-SPECTROSCOPY; POLARIZATION PROPAGATOR APPROXIMATION; HYDROXYMETHYL GROUP CONFORMATION; CONSISTENT PERTURBATION-THEORY;
D O I：
10.1070/RC2013v082n02ABEH004350
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The modern quantum chemical methods for calculating spin - spin coupling constants in NMR spectra are reviewed. The theoretical basis of these methods and author's vision of the prospects of their development and practical applications in structural and stereochemical studies are presented. The bibliography includes 288 references.
引用
收藏
页码：99 / 130
页数：88
相关论文
共 28 条
  • [21] Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes
    Nozirov, Farhod
    Kupka, Teobald
    Stachow, Michal
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (14):
  • [22] Probing 1J(C-F) and nJ(F-F) Spin-Spin Coupling Constants for Fluoroazines: An Ab Initio Theoretical Investigation
    Del Bene, Janet E.
    Alkorta, Ibon
    Elguero, Jose
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (07): : 2637 - 2643
  • [23] NMR Chemical Shielding and Spin-Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method
    Gester, Rodrigo M.
    Georg, Herbert C.
    Canuto, Sylvio
    Cristina Caputo, M.
    Provasi, Patricio F.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (52): : 14936 - 14942
  • [24] 13C13C NMR spin-spin coupling constants in saccharides:: Structural correlations involving all carbons in aldohexopyranosyl rings
    Bose-Basu, Bidisha
    Klepach, Thomas
    Bondo, Gail
    Bondo, Paul B.
    Zhang, Wenhui
    Carmichael, Ian
    Serianni, Anthony S.
    JOURNAL OF ORGANIC CHEMISTRY, 2007, 72 (20): : 7511 - 7522
  • [25] A SOPPA theoretical study of the spin-spin coupling constants of all fluorobenzenes C6HnF6-n (n=0-5)
    Alkorta, Ibon
    Blanco, Fernando
    Elguero, Jose
    JOURNAL OF MOLECULAR STRUCTURE, 2010, 964 (1-3) : 119 - 125
  • [26] Stereochemical behavior of 2J(Se,H) and 3J(Se,H) spin-spin coupling constants across sp3 carbons: a theoretical scrutiny
    Rusakov, Yury Yu.
    Krivdin, Leonid B.
    MAGNETIC RESONANCE IN CHEMISTRY, 2012, 50 (08) : 557 - 562
  • [27] A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin-spin coupling constants
    Alkorta, Ibon
    Del Bene, Janet E.
    Elguero, Jose
    Mo, Otilia
    Yanez, Manuel
    THEORETICAL CHEMISTRY ACCOUNTS, 2009, 124 (3-4) : 187 - 195
  • [28] Structural and Electronic Effects on One-Bond Spin-Spin Coupling Constants 1J(B-N), 1J(B-H), and 1J(B-F) for Complexes of Nitrogen Bases with BH3 and Its Fluoro-Substituted Derivatives
    Del Bene, Janet E.
    Alkorta, Ibon
    Elguero, Jose
    Mo, Otilia
    Yanez, Manuel
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (48): : 12775 - 12779
123