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Volumn 251, Issue 13-14 SPEC. ISS., 2007, Pages 1796-1821

Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity

Author keywords

Computational chemistry; DFT computations; NMR; Optical activity; Relativistic effects; Solvent effects; Transition metal complexes

Indexed keywords


EID: 34250786582     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2007.02.012     Document Type: Review
Times cited : (82)

References (154)
  • 3
    • 27644520398 scopus 로고    scopus 로고
    • Relativistic calculation of spin-spin coupling constants
    • Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
    • Autschbach J., and Ziegler T. Relativistic calculation of spin-spin coupling constants,. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim
    • (2004) Calculation of NMR and EPR Parameters. Theory and Applications
    • Autschbach, J.1    Ziegler, T.2
  • 5
    • 27644566602 scopus 로고    scopus 로고
    • Calculation of heavy-nucleus chemical shifts: relativistic all-electron methods
    • Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
    • Autschbach J. Calculation of heavy-nucleus chemical shifts: relativistic all-electron methods. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim
    • (2004) Calculation of NMR and EPR Parameters. Theory and Applications
    • Autschbach, J.1
  • 7
    • 22044436302 scopus 로고    scopus 로고
    • NMR of transition metal compounds
    • Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
    • Bühl M. NMR of transition metal compounds. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim 421
    • (2004) Calculation of NMR and EPR Parameters. Theory and Applications , pp. 421
    • Bühl, M.1
  • 8
    • 0000223917 scopus 로고    scopus 로고
    • NMR of transition metal compounds
    • von Ragué Schleyer P. (Ed), John Wiley & Sons, Chichester
    • Kaupp M., Malkin V.G., and Malkina O.L. NMR of transition metal compounds. In: von Ragué Schleyer P. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Chichester 1857
    • (1998) Encyclopedia of Computational Chemistry , pp. 1857
    • Kaupp, M.1    Malkin, V.G.2    Malkina, O.L.3
  • 9
    • 34247552832 scopus 로고    scopus 로고
    • Computational NMR spectroscopy: reversing the information flow
    • Bagno A., and Saielli G. Computational NMR spectroscopy: reversing the information flow. Theor. Chem. Acc. 117 (2007) 603
    • (2007) Theor. Chem. Acc. , vol.117 , pp. 603
    • Bagno, A.1    Saielli, G.2
  • 11
    • 3042640517 scopus 로고    scopus 로고
    • Applications to EPR in bioinorganic chemistry
    • Kaupp M., Bühl M., and Malkin V.G. (Eds), Wiley-VCH, Weinheim
    • Neese F. Applications to EPR in bioinorganic chemistry. In: Kaupp M., Bühl M., and Malkin V.G. (Eds). Calculation of NMR and EPR Parameters. Theory and Applications (2004), Wiley-VCH, Weinheim 581
    • (2004) Calculation of NMR and EPR Parameters. Theory and Applications , pp. 581
    • Neese, F.1
  • 16
    • 0001348235 scopus 로고    scopus 로고
    • Molecular properties
    • Grotendorst J. (Ed), John von Neumann Institute for Computing, Jülich
    • Gauss J. Molecular properties. In: Grotendorst J. (Ed). Modern Methods and Algorithms of Quantum Chemistry, vol. 3 of NIC (2000), John von Neumann Institute for Computing, Jülich 541
    • (2000) Modern Methods and Algorithms of Quantum Chemistry, vol. 3 of NIC , pp. 541
    • Gauss, J.1
  • 28
    • 0001157659 scopus 로고
    • Time-dependent density functional response theory for molecules
    • Chong D.P. (Ed), World Scientific, Singapore
    • Casida M.E. Time-dependent density functional response theory for molecules. In: Chong D.P. (Ed). Recent Advances in Density Functional Methods, vol. 1 (1995), World Scientific, Singapore 155
    • (1995) Recent Advances in Density Functional Methods, vol. 1 , pp. 155
    • Casida, M.E.1
  • 29
    • 0012937024 scopus 로고    scopus 로고
    • The ab initio calculation of molecular properties other than the potential energy surface
    • Bunker P.R., and Jensen P. (Eds), John Wiley & Sons, London
    • Sauer S.P.A., and Packer M.J. The ab initio calculation of molecular properties other than the potential energy surface. In: Bunker P.R., and Jensen P. (Eds). Computational Molecular Spectroscopy (2000), John Wiley & Sons, London 221
    • (2000) Computational Molecular Spectroscopy , pp. 221
    • Sauer, S.P.A.1    Packer, M.J.2
  • 32
    • 0012357353 scopus 로고    scopus 로고
    • Relativistic computation of NMR shieldings and spin-spin coupling constants
    • Grant D.M., and Harris R.K. (Eds), John Wiley & Sons, Chichester
    • Autschbach J., and Ziegler T. Relativistic computation of NMR shieldings and spin-spin coupling constants. In: Grant D.M., and Harris R.K. (Eds). Encyclopedia of Nuclear Magnetic Resonance, vol. 9 (2002), John Wiley & Sons, Chichester 306
    • (2002) Encyclopedia of Nuclear Magnetic Resonance, vol. 9 , pp. 306
    • Autschbach, J.1    Ziegler, T.2
  • 34
    • 0000000159 scopus 로고
    • Fundamentals of Relativistic Effects in Chemistry
    • Masic Z.B. (Ed), Springer, Berlin
    • Schwarz W.H.E. Fundamentals of Relativistic Effects in Chemistry. In: Masic Z.B. (Ed). The Concept of the Chemical Bond, vol. 2 (1990), Springer, Berlin 559
    • (1990) The Concept of the Chemical Bond, vol. 2 , pp. 559
    • Schwarz, W.H.E.1
  • 35
    • 0002048679 scopus 로고    scopus 로고
    • Relativistic theory and applications
    • von Ragué Schleyer P. (Ed), John Wiley & Sons, Chichester
    • Hess B.A. Relativistic theory and applications. In: von Ragué Schleyer P. (Ed). Encyclopedia of Computational Chemistry (1998), John Wiley & Sons, Chichester 2499
    • (1998) Encyclopedia of Computational Chemistry , pp. 2499
    • Hess, B.A.1
  • 85
    • 0009005804 scopus 로고    scopus 로고
    • M. Kaupp, Chem. Commun. (1996) 1141-1142.
  • 108
    • 34250774661 scopus 로고    scopus 로고
    • D.G. Gusev, private communication.
  • 121
    • 0037504898 scopus 로고
    • Theoretical approach to natural electronic optical activity
    • Nakanishi K., Berova N., and Woody R.W. (Eds), VCH, New York
    • Volosov A., and Woody R.W. Theoretical approach to natural electronic optical activity. In: Nakanishi K., Berova N., and Woody R.W. (Eds). Circular Dichroism. Principles and Applications (1994), VCH, New York
    • (1994) Circular Dichroism. Principles and Applications
    • Volosov, A.1    Woody, R.W.2
  • 127
    • 20544447889 scopus 로고    scopus 로고
    • Circular dichroism of inorganic complexes: Interpretation and applications
    • Berova N., Nakanishi K., and Woody R.W. (Eds), VCH, New York
    • Kuroda R., and Saito Y. Circular dichroism of inorganic complexes: Interpretation and applications. In: Berova N., Nakanishi K., and Woody R.W. (Eds). Circular Dichroism: Principles and Applications. 2nd ed. (2000), VCH, New York
    • (2000) Circular Dichroism: Principles and Applications. 2nd ed.
    • Kuroda, R.1    Saito, Y.2
  • 128
    • 34250767908 scopus 로고    scopus 로고
    • B.E., Douglas, Y., Saito, (Eds.), Stereochemistry of Optically Active Transition Metal Compounds, vol. 119 of ACS Symposium Series, Americal Chemical Society, Washington, 1980.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.