(Q38830670)

English

State of the art and perspectives in the application of quantum chemical prediction of 1 H and 13 C chemical shifts and scalar couplings for structural elucidation of organic compounds

scientific article published on 16 August 2016

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scholarly article

1 reference

Europe PubMed Central

6 September 2017

State of the art and perspectives in the application of quantum chemical prediction of 1 H and 13 C chemical shifts and scalar couplings for structural elucidation of organic compounds (English)

1 reference

Europe PubMed Central

6 September 2017

author name string

Armando Navarro-Vázquez

1

1 reference

Europe PubMed Central

6 September 2017

publication date

16 August 2016

1 reference

Europe PubMed Central

6 September 2017

Magnetic Resonance in Chemistry

1 reference

Europe PubMed Central

6 September 2017

55

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Europe PubMed Central

6 September 2017

1

1 reference

Europe PubMed Central

6 September 2017

29-32

1 reference

Europe PubMed Central

6 September 2017

Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substances.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

The Basis Set Convergence of Spin-Spin Coupling Constants Calculated by Density Functional Methods.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Relativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Effect of electronegative substituents and angular dependence on the heteronuclear spin-spin coupling constant 3J(C-H): an empirical prediction equation derived by density functional theory calculations.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

A guide to small-molecule structure assignment through computation of (¹H and ¹³C) NMR chemical shifts

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Expanding DP4: application to drug compounds and automation.

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Determination of Relative Configuration from Residual Chemical Shift Anisotropy

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Conformational analysis of the anti-obesity drug lorcaserin in water: how to take advantage of long-range residual dipolar couplings

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

7Li Residual Quadrupolar Couplings as a Powerful Tool To Identify the Degree of Organolithium Aggregation

1 reference

https://api.crossref.org/works/10.1002%2FMRC.4502

21 January 2018

Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?

1 reference

https://opencitations.net/index/coci/api/v1/citations/10.1002/MRC.2571

10 July 2022

Identifiers

10.1002/MRC.4502

1 reference

Europe PubMed Central

6 September 2017

1 reference

Europe PubMed Central

6 September 2017

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