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Volumn 114, Issue 25, 2010, Pages 8517-8524

Understanding the unusually straight: A search for MO insights into linear {FeNO}7 units

Author keywords

[No Author keywords available]

Indexed keywords

LIGANDS; LINEARIZATION; QUANTUM CHEMISTRY;

EID: 77953970950     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp101847y     Document Type: Article
Times cited : (31)

References (46)
  • 1
    • 0001001584 scopus 로고    scopus 로고
    • The number 7 refers to the so-called Enemark-Feltham electron count, which is the sum of the numbers of the metal d and NO π* electrons; see, Wiley: New York and refereneces therein, E. I., Lever, A. B. P., Eds
    • The number 7 refers to the so-called Enemark-Feltham electron count, which is the sum of the numbers of the metal d and NO π* electrons; see Westcott, B. L.; Enemark, J. H. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; Wiley: New York, 1999; Vol. 2, pp 403 - 450, and refereneces therein.
    • (1999) Inorganic Electronic Structure and Spectroscopy , vol.2 , pp. 403-450
    • Westcott, B.L.1    Enemark, J.H.2
  • 3
    • 0002304609 scopus 로고    scopus 로고
    • NO biology: Ignarro, L., Ed.; Academic: San Diego, CA
    • NO biology: Nitric Oxide: Biology and Pathobiology; Ignarro, L., Ed.; Academic: San Diego, CA, 2000; pp 3 - 19.
    • (2000) Nitric Oxide: Biology and Pathobiology , pp. 3-19
  • 7
    • 70349778562 scopus 로고    scopus 로고
    • Reviews on DFT calculations on nitrosyls: Solomon, E. I.; Scott, R. A.,; King, R. B., Eds.; John Wiley & Sons, Ltd: Chichester, U.K.
    • Reviews on DFT calculations on nitrosyls: Ghosh, A.; Hopmann, K. H.; Conradie, J. In Computational Inorganic and Bioinorganic Chemistry; Solomon, E. I.; Scott, R. A.,; King, R. B., Eds.; John Wiley & Sons, Ltd: Chichester, U.K., 2009; pp 389 - 410.
    • (2009) Computational Inorganic and Bioinorganic Chemistry , pp. 389-410
    • Ghosh, A.1    Hopmann, K.H.2    Conradie, J.3
  • 27
    • 0035836323 scopus 로고    scopus 로고
    • The OPTX exchange functional
    • The OPTX exchange functional: Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412
    • (2001) Mol. Phys. , vol.99 , pp. 403-412
    • Handy, N.C.1    Cohen, A.J.2
  • 28
    • 0345491105 scopus 로고
    • The LYP correlation functional
    • The LYP correlation functional: Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 29
    • 33748590497 scopus 로고    scopus 로고
    • By comparison, carbonyl tilting and bending has been much more thoroughly studied by computational means
    • By comparison, carbonyl tilting and bending has been much more thoroughly studied by computational means: Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363-6367
    • (1996) J. Phys. Chem. , vol.100 , pp. 6363-6367
    • Ghosh, A.1    Bocian, D.F.2
  • 31
    • 0033579189 scopus 로고    scopus 로고
    • z2 orbital (the z direction being identified with the FeNO axis)
    • z2 orbital (the z direction being identified with the FeNO axis): Franz, K. J.; Lippard, S. J. J. Am. Chem. Soc. 1999, 121, 10504-10512
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 10504-10512
    • Franz, K.J.1    Lippard, S.J.2
  • 40
    • 84885857421 scopus 로고    scopus 로고
    • ChemCraft. http://www.chemcraftprog.com.
    • ChemCraft
  • 42
    • 84906393926 scopus 로고    scopus 로고
    • note
    • z2(2) in Figures 5 and 6, are destabilized by FeNO bending.
  • 43
    • 0002257725 scopus 로고    scopus 로고
    • As to the wisdom of attempting to explain such a subtle domain of results, we cannot do better than quote Hoffmann's advice:, I can only give you the advice: try, please try. Take the existential plunge, the hazard of proving an explanation. Do numerical experiments to probe your wild notion, to be sure, but don't be afraid, forward a simple explanation.
    • As to the wisdom of attempting to explain such a subtle domain of results, we cannot do better than quote Hoffmann's advice: Hoffmann, R. J. Mol. Struct.: THEOCHEM 1998, 428, 1-6 I can only give you the advice: try, please try. Take the existential plunge, the hazard of proving an explanation. Do numerical experiments to probe your wild notion, to be sure, but don't be afraid, forward a simple explanation.
    • (1998) J. Mol. Struct.: THEOCHEM , vol.428 , pp. 1-6
    • Hoffmann, R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.