Simulation of 2D 1 H homo- and 1 H– 13 C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1 H and 13 C-chemical shifts-Reference-Cited by-同舟云学术

Simulation of 2D 1 H homo- and 1 H– 13 C heteronuclear NMR spectra of organic molecules by DFT calculations of spin–spin coupling constants and 1 H and 13 C-chemical shifts

Published:2003-11 Issue:48 Volume:59 Page:9555-9562
ISSN:0040-4020
Container-title:Tetrahedron
language:en
Short-container-title:Tetrahedron

Author:

Bassarello Carla,Cimino Paola,Gomez-Paloma Luigi,Riccio Raffaele,Bifulco Giuseppe

Publisher

Elsevier BV

Subject

Organic Chemistry,Drug Discovery,Biochemistry

Reference31 articles.

1. Ab initio calculations of the NMR chemical shift

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

3. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

4. Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

5. Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

Cited by 28 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. Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules;Machine Learning: Science and Technology;2021-05-12

2. Summary of DFT calculations coupled with current statistical and/or artificial neural network (ANN) methods to assist experimental NMR data in identifying diastereomeric structures;Tetrahedron Letters;2021-05

3. Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation;Journal of Molecular Structure;2018-01

4. A systematic study on RNA NMR chemical shift calculation based on the automated fragmentation QM/MM approach;RSC Advances;2016

5. DFT, Hirshfeld surfaces, spectral and in vivo cytotoxic studies of 7a-Aza-B-homostigmast-5-eno [7a,7-d] tetrazole;Journal of Molecular Structure;2015-11