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Abstract:

A combination of 13C and 15N CPMAS NMR spectroscopy and theoretical methods (DFT and DFT-D) was used to discuss the observation of large splittings affecting some atoms in 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide. Conventional calculations using fully optimized structures with C2symmetry reproduce solution spectra, but the large splitting observed for the signals of several pyrazolium carbon and nitrogen atoms in the solid-state can only be explained by calculations employing the experimental P21/n geometry and periodic boundary calculations. © 2014 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations
Autor:Alkorta, I.; Claramunt, R.M.; Elguero, J.; Ferraro, M.B.; Facelli, J.C.; Provasi, P.F.; Reviriego, F.
Filiación:Instituto de Química Médica, Centro de Química Orgánica Manuel Lora-Tamayo, CSIC, Juan de la Cierva, 3, Madrid, E-28006, Spain
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, Universidad Nacional de Educación A Distancia (UNED), Senda del Rey 9, Madrid, E-28040, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón 1, Buenos Aires, Argentina
Department of Biomedical Informatics, University of Utah, 421 Wakara Way, Salt Lake City, UT 84108, United States
Department of Physics, Northeastern University of Argentina, AAS Corrientes, Avenida Libertad 5500W 3404, Argentina
Palabras clave:CPMAS; DFT-D calculations; Pyrazolium salts; Quantum Espresso; SSNMR; CPMAS; NMR signals; Quantum Espresso; SSNMR
Año:2014
Volumen:1075
Página de inicio:551
Página de fin:558
DOI: http://dx.doi.org/10.1016/j.molstruc.2014.07.020
Título revista:Journal of Molecular Structure
Título revista abreviado:J. Mol. Struct.
ISSN:00222860
CODEN:JMOSB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v1075_n_p551_Alkorta

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Citas:

---------- APA ----------
Alkorta, I., Claramunt, R.M., Elguero, J., Ferraro, M.B., Facelli, J.C., Provasi, P.F. & Reviriego, F. (2014) . The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations. Journal of Molecular Structure, 1075, 551-558.
http://dx.doi.org/10.1016/j.molstruc.2014.07.020
---------- CHICAGO ----------
Alkorta, I., Claramunt, R.M., Elguero, J., Ferraro, M.B., Facelli, J.C., Provasi, P.F., et al. "The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations" . Journal of Molecular Structure 1075 (2014) : 551-558.
http://dx.doi.org/10.1016/j.molstruc.2014.07.020
---------- MLA ----------
Alkorta, I., Claramunt, R.M., Elguero, J., Ferraro, M.B., Facelli, J.C., Provasi, P.F., et al. "The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations" . Journal of Molecular Structure, vol. 1075, 2014, pp. 551-558.
http://dx.doi.org/10.1016/j.molstruc.2014.07.020
---------- VANCOUVER ----------
Alkorta, I., Claramunt, R.M., Elguero, J., Ferraro, M.B., Facelli, J.C., Provasi, P.F., et al. The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations. J. Mol. Struct. 2014;1075:551-558.
http://dx.doi.org/10.1016/j.molstruc.2014.07.020