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Volumn 125, Issue 36, 2003, Pages 10786-10787

Flattening the B6H62- octahedron. Ab initio prediction of a new family of planar all-boron aromatic molecules

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBON; BENZENE DERIVATIVE; BORANE DERIVATIVE; BORON DERIVATIVE; LITHIUM;

EID: 0042233979     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0361906     Document Type: Article
Times cited : (62)

References (19)
  • 1
    • 0004160079 scopus 로고
    • W. A. Benjamin, Inc.: New York
    • Lipscomb, W. L. Boron Hydrides; W. A. Benjamin, Inc.: New York, 1963.
    • (1963) Boron Hydrides
    • Lipscomb, W.L.1
  • 8
    • 0035353481 scopus 로고    scopus 로고
    • Schleyer, P. v. R., Guest Editor. Chem. Rev. 2001, 101 (5), 1115 (introduction to the thematic issue on Aromaticity).
    • (2001) Chem. Rev. , vol.101 , Issue.5 , pp. 1115
    • Schleyer, P.V.R.1
  • 11
    • 0042908464 scopus 로고    scopus 로고
    • note
    • 6] species. Alternative structures are presented in Supporting Information. We then refined geometries at the second-order Møller-Plesset perturbation theory (MP2) level and at the complete active space self-consistent field (CASSCF(8,8)) level of theory using the same basis sets. The energies of the most stable structures were refined using the CCSD(T) method and the 6-311++G** basis sets. Core electrons were kept frozen in treating the electron correlations at the MP2, CASSCF, and CCSD(T) levels of theory. All calculations were performed using the Gaussian 98 program12 on 63-nodes Birch-Retford Beowulf cluster computer built at USU by K. A. Birch and B. P. Retford. Molecular orbitals' pictures were made using the MOLDEN3.4 program.13
  • 13
    • 0004285877 scopus 로고    scopus 로고
    • CAOS/CAMM Center The Netherlands
    • Schaftenaar, G. MOLDEN3.4; CAOS/CAMM Center: The Netherlands, 1998.
    • (1998) MOLDEN3.4
    • Schaftenaar, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.