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Volumn 131, Issue 33, 2009, Pages 11909-11918

Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes

Author keywords

[No Author keywords available]

Indexed keywords

CO COMPLEXES; CO-LIGANDS; COMPUTATIONAL STUDIES; D-SYSTEM; ENERGY DENOMINATORS; FERMI-CONTACT; IR COMPLEXES; LARGE SPIN; LIGAND-FIELD; METAL CENTERS; MULTIDENTATE; NMR TITRATION; PH DEPENDENCE; POLYAMINES; RH COMPLEXES; SHIFT PATTERNS; SPIN ORBITS; SPIN-ORBIT EFFECTS;

EID: 69049105389     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja903637m     Document Type: Article
Times cited : (24)

References (52)
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    • Relativistic Effects on NMR Chemical Shifts. Kaupp, M. In Relativistic Electronic Structure Theory II: Applications; Schwerdtfeger, P., Ed.; Theoretical and Computational Chemistry; Elsevier: Amsterdam, 2004.
  • 4
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    • Interpretation of NMR Chemical Shifts
    • Kaupp, M, Bühl, M, Malkin, V. G, Eds, Wiley-VCH: Weinheim, Ch. 18, p
    • Kaupp, M. Interpretation of NMR Chemical Shifts. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; Ch. 18, p 293.
    • (2004) Calculation of NMR and EPR Parameters. Theory and Applications , pp. 293
    • Kaupp, M.1
  • 5
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    • Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin-Spin-Coupling
    • Kaupp, M, Bühl, M, Malkin, V. G, Eds, Wiley-VCH: Weinheim, Ch. 13, p
    • Vaara, J.; Manninen, P.; Lantto, P. Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin-Spin-Coupling. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; Ch. 13, p 209.
    • (2004) Calculation of NMR and EPR Parameters. Theory and Applications , pp. 209
    • Vaara, J.1    Manninen, P.2    Lantto, P.3
  • 9
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    • 2O) media. For the transformation of pH* into pD see: (a) Delgado, R.; Frausto Da Silva, J. J. R.; Amorim, M. T. S.; Cabral, M. F.; Chaves, S.; Costa, J. Anal. Chim. Acta 1991, 245, 271.
    • 2O) media. For the transformation of pH* into pD see: (a) Delgado, R.; Frausto Da Silva, J. J. R.; Amorim, M. T. S.; Cabral, M. F.; Chaves, S.; Costa, J. Anal. Chim. Acta 1991, 245, 271.
  • 17
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    • Ries, A, Hegetschweiler, K. NMR-Tit, Program for the Simulation of pH Dependent Shifts in NMR Spectra, Version 2.0, Saarbrücken: 1999
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    • (2004) Gaussian 03, Revision , Issue.C.02
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  • 33
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    • MASTER (magnetic property packages for deMon): Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995; 2.
    • MASTER (magnetic property packages for deMon): Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995; Vol. 2.
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    • 3+. However, the structure still exhibits the same type of conformation of the tren fragment: Nakajima, K, Kojima, M, Fujita, J, Ishii, T, Ohba, S, Ito, M, Saito, Y. Inorg. Chim. Acta 1985, 99, 143
    • 3+. However, the structure still exhibits the same type of conformation of the tren fragment: Nakajima, K.; Kojima, M.; Fujita, J.; Ishii, T.; Ohba, S.; Ito, M.; Saito, Y. Inorg. Chim. Acta 1985, 99, 143.
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    • See, for example
    • See, for example: Kaupp, M. J. Comput. Chem. 2007, 28, 320.
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    • The concomitant error may reach a few tenths of a ppm for 1H nuclei not directly bonded to heavy atoms see ref 32a and Straka, M, Lantto, P, Räsänen, M, Vaara, J. J. Chem. Phys. 2007, 127, 234314
    • The concomitant error may reach a few tenths of a ppm for 1H nuclei not directly bonded to heavy atoms (see ref 32a and Straka, M.; Lantto, P.; Räsänen, M.; Vaara, J. J. Chem. Phys. 2007, 127, 234314).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.