High resolution NMR of free radicals: 13C magic angle spinning of two solid organic free radicals derived from 4,5-dihydro-1H-imidazol-3-oxide-1-oxyl and theoretical calculation of their NMR properties

Autor: Rosa Maria Claramunt, Dolores Santa María, Sergey F. Vasilevsky, Svetlana V. Klyatskaya, Ibon Alkorta, José Elguero

Publikováno v: ARKIVOC, Vol 2011, Iss 3, Pp 114-127 (2010)

Externí odkaz: https://doaj.org/article/d180e211088f491da594fc8f3de90ed5

Conformational analysis of 2,5‐diaryl‐4‐methyl‐2, 4‐dihydro‐3 H ‐1,2,4‐triazol‐3‐ones: Multinuclear NMR and DFT calculations

Autor: Pilar Sanchez-Andrada, José Elguero, Dolores Santa María, Gema Percho, Ibon Alkorta, Marta Marin-Luna, Rosa M. Claramunt

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

Conformational exploration of five 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones has been carried out based on a combination of their NMR chemical shifts determined in CDCl and the scrutiny of their computed relative energies and absolute s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a13c02803d9af6f2ae5acfe0f6b16eae
https://doi.org/10.1002/jhet.4243

The synergy of different solid-state techniques to elucidate the supramolecular assembly of two 1H-benzotriazole polymorphs

Autor: Ibon Alkorta, Juan Jesús López-González, Rosa M. Claramunt, F. J. Zúñiga, José Elguero, Juan Ramón Avilés-Moreno, Felipe Reviriego, María Mar Quesada-Moreno, Dolores Santa María

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname

1H-Benzotriazole crystallizes as two different polymorphs, namely 4aα and 4aβ. One polymorph is chiral and it resolves spontaneously as conglomerates. The other polymorph crystallizes in a centrosymmetric space group and it is therefore achiral. In

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8a2663b5c8e9cf8e0f5d6187e1e1803
https://doi.org/10.1039/c9cp03209f

Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition

Autor: M. Ángeles García, M. Carmen Torralba, Dolores Santa María, M. Rosario Torres, José Elguero, Rosa M. Claramunt, Carlos Jaime, M. Ángeles Farrán

Publikováno v: Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
E-Prints Complutense. Archivo Institucional de la UCM
instname
E-Prints Complutense: Archivo Institucional de la UCM
Universidad Complutense de Madrid
Molecules
Volume 20
Issue 6
Pages 9862-9878
Recercat. Dipósit de la Recerca de Catalunya
Molecules, Vol 20, Iss 6, Pp 9862-9878 (2015)
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
Digital.CSIC. Repositorio Institucional del CSIC

The association constants of the complexes formed by two hosts containing pyrrole, amide and azine (pyridine and 1,8-naphthyridine) groups and six guests, all monoanions (Cl-, CH3CO2-, NO3-, H2PO4-, BF4-, PF6-), have been determined using NMR titrati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f03c6060b9cc4cd5b1231f41ab08ff6
http://hdl.handle.net/2072/409369

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

Autor: Marta Pérez-Torralba, Anne-Christine Uldry, Jonathan R. Yates, Simone Sturniolo, Chris J. Pickard, Steven P. Brown, Miri Zilka, Dolores Santa María, Amy L. Webber, Emily K. Corlett, Rosa M. Claramunt, M. Ángeles García

Publikováno v: Journal of Physical Chemistry A.

Weak hydrogen bonds are increasingly hypothesized to play key roles in a wide range of chemistry from catalysis to gelation to polymer structure. Here, 15N/13C spin-echo magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) experime

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3bc8a2223df1fb93e1326679e7bb79b
http://ora.ox.ac.uk/objects/uuid: