Its performance compared with previous CLOPPA-MNDO-RPA and CLOPPA-AM1-RPA calculations is discussed. The PM3 approach gives better results than its predecessors for couplings where one of the coupled nuclei is P or Cl, and permits one to reproduce qualitatively experimental trends for some other...
NMR偶合常数2) coupling constant 偶合常数 1. The coupling constants between 19 F and 1H/ 13 C were determined accurately. 用1 H ,1 3CNMR和多种二维核磁共振谱表征了本系列化合物的结构 ,完成了1 H和1 3CNMR谱带的归属 ,测定了氟原子对各质子和碳原子的偶合常数 ,探讨了影响偶合常数大小的因素...
NMR自旋-自旋耦合常数2) Nuclear spin-spin coupling constant 核自旋耦合常数 1. A theoretical study of nuclear spin-spin coupling constants of C-P bonds; C-P(Ⅲ)键核自旋耦合常数的理论研究 2. Their nuclear spin-spin coupling constants of C-H bonds have also been calculated by ab initio ...
Bibliography, General or Review/ density functional theory nuclear magnetic resonance quantum chemistry relativistic corrections solvent effects spin-spin coupling vibrational states wave functions/ quantum-chemical calculation indirect nuclear spin-spin coupling constant computational NMR spectroscopy wave function ...
Calculation of the NMR Spin Coupling Constant in HD The NMR spin coupling constant in HD is calculated by a perturbation‐variation procedure using basis sets ranging from 2 to 12 functions. The simplicity o... Armour,AG Edward - 《Journal of Chemical Physics》 被引量: 21发表: 1968年 Calcul...
摘要: Two bond spin-spin coupling constants 2J(17O1H) are determined for the oxygen in ether, aldehyde, acid, ester and amide groups by line shape analysis of the corresponding 17O NMR spectra.DOI: 10.1002/mrc.1270110110 被引量: 14 ...
, coupling constant), structural diagram, and solvent of C 45 H 48 N 2 O 4 P 2 Element System : C-H-N-O-PHill Formula : C 45 H 48 N 2 O 4 P 2 Parent documents :SpringerMaterials Volume III/40H3 Introduction to Nuclear Magnetic Resonance (NMR) Introduction to Phosphorus-31 NMR...
Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant ( 3 J H,H ) of organic molecules with the H–C sp3 –C sp3 –H fragment. This JAVA applet is oriented to assist chemists in structural and conform...
Accurate Determination of Nuclear Quadrupole Coupling Constants and Other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations ... The sections in this article are 1 Introduction 2 Tools for Calculation of Properties of Fluids 3 Results 4 Conclusions 5 Acknowledgements 6 Biogr...
For the first time, a complete implementation of coupled perturbed density functional theory (CPDFT) for the calculation of NMR spin-spin coupling constant... Sychrovský,Vladimír,Gra¨fenstein,... - 《Journal of Chemical Physics》 被引量: 98发表: 2000年 Correlation between C-H and C-C ...