Literature DB >> 17661432

Statistical analysis of (13)C and (15)N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings.

Fernando Blanco1, Ibon Alkorta, José Elguero.   

Abstract

The (13)C and (15)N absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6-311 + + G** level to complete a collection of data already published. This has allowed us to devise new equations relating delta and sigma for these nuclei based on 461 points ((13)C) and 70(72) points ((15)N).

Mesh：

Substances：

Year:  2007        PMID： 17661432     DOI： 10.1002/mrc.2053

Source DB:  PubMed          Journal:  Magn Reson Chem        ISSN： 0749-1581            Impact factor:   2.447


  9 in total

1.  Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems.

Authors:  Joshua D Hartman; Thomas J Neubauer; Bethany G Caulkins; Leonard J Mueller; Gregory J O Beran
Journal:  J Biomol NMR       Date:  2015-05-21       Impact factor: 2.835

2.  Structure of 1,5-benzodiazepinones in the solid state and in solution: Effect of the fluorination in the six-membered ring.

Authors:  Marta Pérez-Torralba; Rosa M Claramunt; M Angeles García; Concepción López; M Carmen Torralba; M Rosario Torres; Ibon Alkorta; José Elguero
Journal:  Beilstein J Org Chem       Date:  2013-10-21       Impact factor: 2.883

3.  Adamantyl analogues of paracetamol as potent analgesic drugs via inhibition of TRPA1.

Authors:  Nieves Fresno; Ruth Pérez-Fernández; Carlos Goicoechea; Ibon Alkorta; Asia Fernández-Carvajal; Roberto de la Torre-Martínez; Susana Quirce; Antonio Ferrer-Montiel; M Isabel Martín; Pilar Goya; José Elguero
Journal:  PLoS One       Date:  2014-12-01       Impact factor: 3.240

4.  Crystallographic and Dynamic Aspects of Solid-State NMR Calibration Compounds: Towards ab Initio NMR Crystallography.

Authors:  Xiaozhou Li; Lukas Tapmeyer; Michael Bolte; Jacco van de Streek
Journal:  Chemphyschem       Date:  2016-06-08       Impact factor: 3.102

5.  19F-NMR Diastereotopic Signals in Two N-CHF₂ Derivatives of (4S,7R)-7,8,8-Trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole.

Authors:  Diana García-Pérez; Concepción López; Rosa M Claramunt; Ibon Alkorta; José Elguero
Journal:  Molecules       Date:  2017-11-17       Impact factor: 4.411

6.  An Example of Polynomial Expansion: The Reaction of 3(5)-Methyl-1H-Pyrazole with Chloroform and Characterization of the Four Isomers.

Authors:  Vera L M Silva; Artur M S Silva; Rosa M Claramunt; Dionisia Sanz; Lourdes Infantes; Ángela Martínez-López; Felipe Reviriego; Ibon Alkorta; José Elguero
Journal:  Molecules       Date:  2019-02-04       Impact factor: 4.411

7.  Reactions of Bifunctional Perfluoroarylsilanes with Activated C-F Bonds in Perfluorinated Arenes.

Authors:  Masakazu Nishida; Kenji Fukaya; Haruhiko Fukaya; Yoshio Hayakawa; Taizo Ono
Journal:  ACS Omega       Date:  2019-11-26

8.  Study of the Addition Mechanism of 1H-Indazole and Its 4-, 5-, 6-, and 7-Nitro Derivatives to Formaldehyde in Aqueous Hydrochloric Acid Solutions.

Authors:  Ibon Alkorta; Rosa M Claramunt; José Elguero; Enrique Gutiérrez-Puebla; M Ángeles Monge; Felipe Reviriego; Christian Roussel
Journal:  J Org Chem       Date:  2022-04-11       Impact factor: 4.198

9.  Use of activated enol ethers in the synthesis of pyrazoles: reactions with hydrazine and a study of pyrazole tautomerism.

Authors:  Denisa Tarabová; Stanislava Soralová; Martin Breza; Marek Fronc; Wolfgang Holzer; Viktor Milata
Journal:  Beilstein J Org Chem       Date:  2014-04-01       Impact factor: 2.883
  9 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.