Suitable basis sets for accurate NMR chemical shift calculations: an application to in vivo studies of benzothiazole metabolites

被引：0
|
作者：
Philip E. Hoggan
机构：
[1] University Blaise Pascal 24 avenue des Landais,LASMEA, UMR 6602 CNRS
来源：
Interdisciplinary Sciences: Computational Life Sciences | 2009年 / 1卷
关键词：
Coulomb Sturmian basis; nodal structure; quantum chemistry; pesticides; biodegradation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
This paper describes atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. The radial nodes are shown to be essential in obtaining accurate nuclear shielding tensors for NMR work.
引用
收藏
页码：99 / 107
页数：8
相关论文
共 34 条
  • [31] Accurate interaction energies by spin component scaled Moller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles
    Cacelli, Ivo
    Lipparini, Filippo
    da Silveira, Leandro Greff
    Jacobs, Matheus
    Livotto, Paolo Roberto
    Prampolini, Giacomo
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (23):
  • [32] Systematic investigation of DFT-GIAO 15N NMR chemical shift prediction using B3LYP/cc-pVDZ: application to studies of regioisomers, tautomers, protonation states and N-oxides
    Xin, Dongyue
    Sader, Charles Avery
    Fischer, Udo
    Wagner, Klaus
    Jones, Paul-James
    Xing, Minli
    Fandrickd, Keith R.
    Gonnella, Nina C.
    ORGANIC & BIOMOLECULAR CHEMISTRY, 2017, 15 (04) : 928 - 936
  • [33] Accurate and efficient DFT-GIAO 13C and 15N NMR chemical shift prediction procedure using B3LYP/cc-pVDZ: Application for rapid structure elucidation of regioisomers, tautomers, protonation states and N-oxides
    Gonnella, Nina
    Fandrick, Keith
    Jones, Paul-James
    Xin, Dongyue
    Sader, Charles
    Fischer, Udo
    Wagner, Klaus
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [34] BENZO-9-CROWN-3 ETHER - X-RAY CRYSTAL-STRUCTURE, NMR-STUDIES IN SOLUTION AND THE SOLID-PHASE, AND AB-INITIO CALCULATIONS OF ISOTROPIC C-13 CHEMICAL-SHIFTS USING LORG WITH A D95V BASIS-SET
    BUCHANAN, GW
    DRIEGA, AB
    MOGHIMI, A
    BENSIMON, C
    KIRBY, RA
    BOUMAN, TD
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1993, 71 (12): : 1983 - 1989
1234