Calculated and Experimental NMR Chemical Shifts of p-Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects-Reference-Cited by-同舟云学术

Calculated and Experimental NMR Chemical Shifts of p-Menthane-3,9-diols. A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects

Published:2001-05-01 Issue:11 Volume:66 Page:3775-3782
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Casanovas Jordi¹,Namba Adriana M.¹,León Salvador¹,Aquino Gilberto L. B.¹,da Silva Gil Valdo José¹,Alemán Carlos¹

Affiliation:

1. Departament de Química, Escola Universitària Politècnica, Universitat de Lleida, c/Jaume II No. 69, Lleida 25001, Spain, Departamento de Química, Faculdade de Filosofia, Ciência e Letras de Ribeirão Preto, Universidade de São Paulo, Av. Bandeirantes No. 3900, 14040-901, Ribeirão Preto, SP, Brazil, Dipartamento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, Bologna I-40126, Italy, and Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de...

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jo0016982

Reference43 articles.

1. UNDERSTANDING NMR CHEMICAL SHIFTS

2. Density functional calculations of NMR chemical shifts and ESR g-tensors

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

4. Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities

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