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Volumn 694, Issue 11, 2009, Pages 1727-1735

An unexpected cluster opening upon the formation of electronically unsaturated η3-(cyclooctenyl)metallacarboranes of rhodium(III) and iridium(III) with sterically reduced [(PhCH2)2C2B9H9]2- ligand

Author keywords

Bader's theory; Closo and pseudocloso metallacarboranes of rhodium and iridium; Crystal structures; DFT calculations; EXSY spectroscopy; NMR spectroscopy

Indexed keywords

CARRIER CONCENTRATION; CHLORINE COMPOUNDS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; IRIDIUM; IRIDIUM COMPOUNDS; LIGANDS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLIGOMERS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; RHODIUM; SULFUR COMPOUNDS;

EID: 63249120077     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2009.01.014     Document Type: Article
Times cited : (21)

References (42)
  • 3
    • 0038092687 scopus 로고    scopus 로고
    • Steric effects in metallacarboranes
    • Braunstein P., Oro L.A., and Raithby P.R. (Eds), Wiley-VCH, Weinheim (a review)
    • Welch A.J. Steric effects in metallacarboranes. In: Braunstein P., Oro L.A., and Raithby P.R. (Eds). Metal Clusters in Chemistry (1999), Wiley-VCH, Weinheim 26 (a review)
    • (1999) Metal Clusters in Chemistry , pp. 26
    • Welch, A.J.1
  • 26
    • 63249111722 scopus 로고    scopus 로고
    • note
    • The choice of solid-state quantum chemical calculation rather than a gas phase study of isolated molecules was dictated by necessity to reproduce the crystal packing features of structures 6 and 9. Actually, in their crystal structures some distances C⋯H and H⋯H between phenyl and methylene groups are less than sum of Van-der-Waals radii of the above atoms (2.42 and 3.02 Å [16,17]) that can be interpreted as the presence of repulsive interactions between these groups (e.g. the interatomic distance C(20)⋯H(14) in crystal of 9 and H⋯H in 6 are equal to 2.77 and 2.12 Å, respectively). Consequently, one may propose that the mutual orientation of phenyl groups will be changed in the absence of the crystal packing and the separation of C(1) and C(2) atoms in the will be increased compared with their crystal structures. Indeed our preliminary calculations of isolated molecules of 6 and 9 using pc-gamess program have shown that the differences between the calculated isolated molecules and experimental C⋯C distance in 6 is 0.07 Å while in 9 it is 0.21 Å, e.g. the former ones are considerably larger than those in the crystals.
  • 34
    • 63249095516 scopus 로고    scopus 로고
    • note
    • 2 [24].
  • 37
    • 63249096215 scopus 로고    scopus 로고
    • G. Kresse, Thesis, Technische Universitat Wien, 1993.
    • G. Kresse, Thesis, Technische Universitat Wien, 1993.
  • 42
    • 34248180862 scopus 로고    scopus 로고
    • shelxtl-97 V5.10, Bruker AXS Inc
    • USA
    • G.M. Sheldrick, shelxtl-97 V5.10, Bruker AXS Inc., Madison, WI-53719, USA, 1997.
    • (1997) Madison, WI-53719
    • Sheldrick, G.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.