Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal
2006; Wiley; Volume: 45; Issue: 43 Linguagem: Inglês
10.1002/anie.200601557
ISSN1521-3773
AutoresThomas Heine, Clémence Corminbœuf, G. Großmann, U. Haeberlen,
Tópico(s)Solid-state spectroscopy and crystallography
ResumoAngewandte Chemie International EditionVolume 45, Issue 43 p. 7292-7295 Communication Proton Magnetic Shielding Tensors in Benzene—From the Individual Molecule to the Crystal† Thomas Heine Dr., Thomas Heine Dr. [email protected] Fachbereich Chemie, Technische Universität Dresden, 01062 Dresden, Germany, Fax: (+49) 351-463-35953 http://theory.chm.tu-dresden.de/~theineSearch for more papers by this authorClémence Corminboeuf Dr., Clémence Corminboeuf Dr. Départment de chimie physique Université de Genève, 1211 Genève 4, Switzerland Current address: Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602-2556, USASearch for more papers by this authorGisbert Grossmann Prof. Dr., Gisbert Grossmann Prof. Dr. Fachbereich Chemie, Technische Universität Dresden, 01062 Dresden, Germany, Fax: (+49) 351-463-35953 http://theory.chm.tu-dresden.de/~theineSearch for more papers by this authorUlrich Haeberlen Prof. Dr., Ulrich Haeberlen Prof. Dr. Max-Planck-Institut für Medizinische Forschung, Jahnstrasse 29, 69120 Heidelberg, GermanySearch for more papers by this author Thomas Heine Dr., Thomas Heine Dr. [email protected] Fachbereich Chemie, Technische Universität Dresden, 01062 Dresden, Germany, Fax: (+49) 351-463-35953 http://theory.chm.tu-dresden.de/~theineSearch for more papers by this authorClémence Corminboeuf Dr., Clémence Corminboeuf Dr. Départment de chimie physique Université de Genève, 1211 Genève 4, Switzerland Current address: Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602-2556, USASearch for more papers by this authorGisbert Grossmann Prof. Dr., Gisbert Grossmann Prof. Dr. Fachbereich Chemie, Technische Universität Dresden, 01062 Dresden, Germany, Fax: (+49) 351-463-35953 http://theory.chm.tu-dresden.de/~theineSearch for more papers by this authorUlrich Haeberlen Prof. Dr., Ulrich Haeberlen Prof. Dr. Max-Planck-Institut für Medizinische Forschung, Jahnstrasse 29, 69120 Heidelberg, GermanySearch for more papers by this author First published: 30 October 2006 https://doi.org/10.1002/anie.200601557Citations: 33 † We thank Prof. G. Seifert for continuous support. Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Graphical Abstract Inequivalent in the crystal: The three chemically distinct calculated proton shielding tensors of solid benzene—a consequence of interactions in the crystal—can be described as the superposition of the isolated molecule and the intermolecular shielding contributions. In the ovaloid representations of the shielding tensors 1, 2, and 3 indicate the least, intermediate, and most shielded principal axes, respectively. Supporting Information Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2006/z601557_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. References 1F. Schönborn, H. Schmitt, H. Zimmermann, U. Haeberlen, C. Corminboeuf, G. Grossmann, T. Heine, J. Magn. Reson. 2005, 175, 52. 2L. M. Ryan, R. C. Wilson, B. C. Gerstein, J. Chem. Phys. 1977, 67, 4310. 3D. Sitkoff, D. A. Case, Prog. Nucl. Magn. Reson. Spectrosc. 1998, 32, 165. 4 4aV. M. Kozhin, Zh. Fiz. Khim. 1954, 28, 566; 4bE. G. Cox, D. W. J. Cruickshank, J. A. S. Smith, Proc. R. Soc. London Ser. A 1958, 247, 1. 5The individual molecule has been optimized at the B3LYP/6-311+G** level as implemented in Gaussian 03 (reference [7]). 6aA. D. Becke, J. Chem. Phys. 1993, 98, 5648; 6bC. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785; 6cP. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623; 6dR. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 1980, 72, 650; 6eT. Clark, J. Chandrasekhar, P. von R. Schleyer, J. Comput. Chem. 1983, 4, 294. 7Gaussian 03 (Revision B.03): M. J. Frisch et al., see the Supporting Information. 8 8aC. E. Johnson, F. A. Bovey, J. Chem. Phys. 1958, 29, 1012; 8bS. Klod, E. Kleinpeter, J. Chem. Soc. Perkin Trans. 2 2001, 1893; 8cG. Merino, T. Heine, G. Seifert, Chem. Eur. J. 2004, 10, 4367; 8dT. Heine, C. Corminboeuf, G. Seifert, Chem. Rev. 2005, 105, 3889; 8eJ. Jusélius, D. Sundholm, Phys. Chem. Chem. Phys. 1999, 1, 3429; 8fZ. Chen, T. Heine, P. von R. Schleyer, D. Sundholm in Calculation of NMR and EPR Parameters: Theory and Applications (Eds.: ), Wiley-VCH, Weinheim, 2004, pp. 395–408. 9M. Pecul, J. Sadlej, Chem. Phys. 1999, 248, 27. 10G. F. Caramori, S. E. Galembeck, K. K. Laali, J. Org. Chem. 2005, 70, 3242. 11N. H. Martin, J. D. Brown, K. H. Nance, H. F. Schaefer, P. von R. Schleyer, Z. X. Wang, H. L. Woodcock, Org. Lett. 2001, 3, 3823. 12 12aW. Kutzelnigg, Isr. J. Chem. 1980, 19, 193; 12bW. Kutzelnigg, U. Fleischer, M. Schindler in NMR Basic Principles and Progress, Vol. 23 (Eds.: ), Springer, Heidelberg, 1990, pp. 165–262. 13 13aW. Bieger, G. Seifert, H. Eschrig, G. Grossmann, Chem. Phys. Lett. 1985, 115, 275; 13bV. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1993, 204, 80. 14J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865. 15deMon: A. M. Köster, G. Geudtner, A. Goursot, T. Heine, A. Vela, S. Patchkovskii, D. R. Salahub, NRC, Canada, 2002. 16 16aR. Ditchfield, Mol. Phys. 1974, 27, 789; 16bJ. Gauss, Chem. Phys. Lett. 1992, 191, 614; 16cK. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc. 1990, 112, 8251; 16d Calculation of NMR and EPR Parameters: Theory and Applications (Eds.: ), Wiley-VCH, Weinheim, 2004. 17 17aD. K. Hindermann, C. D. Cornwell, J. Chem. Phys. 1968, 48, 4148; 17bL. Petrakis, C. H. Sederholm, J. Chem. Phys. 1961, 35, 1174. 18C. Ochsenfeld, S. P. Brown, I. Schnell, J. Gauss, H. W. Spiess, J. Am. Chem. Soc. 2001, 123, 2597. 19D. W. Alderman, M. H. Sherwood, D. M. Grant, J. Magn. Reson. Ser. A 1993, 101, 188. 20R. Radeglia, Solid State Nucl. Magn. Reson. 1995, 4, 317. 21 21aK. Wüthrich, Angew. Chem. 2003, 115, 3462–3486; Angew. Chem. Int. Ed. 2003, 42, 3340–3363; 21bS. P. Brown, H. W. Spiess, Chem. Rev. 2001, 101, 4125. 22 22aK. Osapay, D. A. Case, J. Am. Chem. Soc. 1991, 113, 9436; 22bS. S. Wijmenga, M. Kruithof, C. W. Hilbers, J. Biomol. NMR 1997, 10, 337. Citing Literature Volume45, Issue43November 6, 2006Pages 7292-7295 ReferencesRelatedInformation
Referência(s)