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Volumn 16, Issue 34, 2010, Pages 10397-10408

Spin coupling in Roussin's red and black salts

Author keywords

Cluster compounds; Density functional calculations; Iron; Roussin's black salt; Roussin's red salt

Indexed keywords

BONDING ENERGIES; CLUSTER COMPOUNDS; COUPLING CONSTANTS; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATION; DIAMINOPROPANE; ENERGY DIFFERENCES; FIRST-ORDER; HEISENBERG; HEISENBERG COUPLING; HEISENBERG SPIN HAMILTONIANS; IRON CENTERS; IRON-SULFUR CLUSTERS; J VALUE; ORDER OF MAGNITUDE; ROUSSIN'S BLACK SALT; ROUSSIN'S RED SALT; SPIN COUPLINGS; TETRAKIS;

EID: 77956443800     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200903344     Document Type: Article
Times cited : (35)

References (80)
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    • For reviews and books on. NO biology, see: a) Nitric Oxide: Biology and Pathobiology (Ed.: L. Ignarro), Academic Press, San. Diego, 2000; pp. 3-19;
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    • For reviews on transition-metal nitrosyls, see: a) G. R. A. Wyllie, W. R. Scheidt, Chem. Rev. 2002, 102, 1067-1090;
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    • ADF2007.01 Vrije Universiteit, Amsterdam
    • c) ADF2007.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, http://www.scm.com.
    • Theoretical Chemistry
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    • 77956450847 scopus 로고    scopus 로고
    • B; when comparing magnitude and sign of J parameters, the form, of the Hamiltonian should, therefore, be kept in mind
    • B; when comparing magnitude and sign of J parameters, the form, of the Hamiltonian should, therefore, be kept in mind.
  • 49
    • 84885450318 scopus 로고    scopus 로고
    • Version 2.6, revision 35. Developed by F. Neese with contributions from. U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger, F. Wennmohs
    • ORCA program, Version 2.6, revision 35. Developed by F. Neese with contributions from. U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger, F. Wennmohs, see: http://www.thch.unibonn.de/tc/orca/.
    • ORCA Program
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    • note
    • -1for both the Noodleman and the Yamaguchi approaches (B3LYP/TZVP, ORCA). UCO analysis of the B3LYP electronic state resulted in topologically similar magnetic orbital pairs as above, but with slightly smaller overlap values of 0.004, 0.038, and 0.050, for the pairs governing the interaction between iron centers, and 0.639, 0.735, 0.762, and 0.783 for the pairs governing the iron-nitrosyl interactions.
  • 65
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    • For comparative studies of different exchange-correlation functionals, especially for noninnocent saystems see: a) A. Ghosh, P. R. Taylor, Curr. Opin. Chem. Biol. 2003, 7, 113-124;
    • (2003) Curr. Opin. Chem. Biol. , vol.7 , pp. 113-124
    • Ghosh, A.1    Taylor, P.R.2
  • 69
    • 77956434395 scopus 로고    scopus 로고
    • 9 iron. The NO spin populations are oppositely aligned relative to the Fe ones, being ±0.71 to ±0.97. The orbital overlap values for B3LYP are smaller than for OLYP, being 0.411 for the smallest overlap (corresponding to the antiferromagnetic interaction between iron centers) and 0.811 to 0.907 for the remaining six magnetic orbital pairs (corresponding to antiferromagnetic coupling within the iron-nitrosyl units)
    • 9 iron. The NO spin populations are oppositely aligned relative to the Fe ones, being ±0.71 to ±0.97. The orbital overlap values for B3LYP are smaller than for OLYP, being 0.411 for the smallest overlap (corresponding to the antiferromagnetic interaction between iron centers) and 0.811 to 0.907 for the remaining six magnetic orbital pairs (corresponding to antiferromagnetic coupling within the iron-nitrosyl units).
  • 71
    • 77956433396 scopus 로고    scopus 로고
    • -1 for Equation (3)
    • -1 for Equation (3).
  • 72
    • 77956446522 scopus 로고    scopus 로고
    • note
    • -2 entails coupling of five electron pairs, whereas 3 entails coupling of just one pair.
  • 77
    • 77956426098 scopus 로고    scopus 로고
    • [5]
    • [5]
  • 78
    • 77956421619 scopus 로고    scopus 로고
    • K=3/2 is used in the spin degeneracy weighted average for the spin-barycenter; see Figure 11
    • K=3/2 is used in the spin degeneracy weighted average for the spin-barycenter; see Figure 11.
  • 79
    • 77956439663 scopus 로고    scopus 로고
    • π)-NO(π*) interactions on the basal units, and some analogous interactions on the apical unit
    • π)-NO(π*) interactions on the basal units, and some analogous interactions on the apical unit.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.