Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH-15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations.

Webber, Amy L; Yates, Jonathan R; Zilka, Miri; Sturniolo, Simone; Uldry, Anne-Christine; Corlett, Emily K; Pickard, Chris J; Pérez-Torralba, Marta; Angeles Garcia, M; Santa Maria, Dolores; Claramunt, Rosa M; Brown, Steven P

Weak Intermolecular CH···N Hydrogen Bonding: Determination of ¹³CH-¹⁵N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations.

Webber, Amy L; Yates, Jonathan R; Zilka, Miri; Sturniolo, Simone; Uldry, Anne-Christine; Corlett, Emily K; Pickard, Chris J; Pérez-Torralba, Marta; Angeles Garcia, M; Santa Maria, Dolores; Claramunt, Rosa M; Brown, Steven P.

Afiliação

Webber AL; Department of Physics , University of Warwick , Coventry CV4 7AL , U.K.
Yates JR; Department of Materials , University of Oxford , Parks Road , Oxford OX1 3PH , U.K.
Zilka M; Department of Physics , University of Warwick , Coventry CV4 7AL , U.K.
Sturniolo S; Scientific Computing Department , Rutherford Appleton Laboratory , Chilton, Didcot , Oxfordshire OX11 0QX , U.K.
Uldry AC; Department for Biomedical Research , University of Bern , Freiburgstrasse 15 , Bern 3010 , Switzerland.
Corlett EK; Department of Physics , University of Warwick , Coventry CV4 7AL , U.K.
Pickard CJ; Department of Materials Science and Metallurgy , University of Cambridge , 27 Charles Babbage Road , Cambridge CB3 0FS , U.K.
Pérez-Torralba M; Advanced Institute for Materials Research , Tohoku University 2-1-1 Katahira , Aoba, Sendai 980-8577 , Japan.
Angeles Garcia M; Departamento de Química Orgánica y Bio-Orgánica , Facultad de Ciencias, UNED , Senda del Rey 9 , Madrid E-28040 , Spain.
Santa Maria D; Departamento de Química Orgánica y Bio-Orgánica , Facultad de Ciencias, UNED , Senda del Rey 9 , Madrid E-28040 , Spain.
Claramunt RM; Departamento de Química Orgánica y Bio-Orgánica , Facultad de Ciencias, UNED , Senda del Rey 9 , Madrid E-28040 , Spain.
Brown SP; Departamento de Química Orgánica y Bio-Orgánica , Facultad de Ciencias, UNED , Senda del Rey 9 , Madrid E-28040 , Spain.

J Phys Chem A ; 124(3): 560-572, 2020 Jan 23.

Article em En | MEDLINE | ID: mdl-31880451

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article