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Volumn 100, Issue 32, 1996, Pages 13447-13454

Why pentaphosphole, P5H, is planar in contrast to phosphole, (CH)4PH

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Indexed keywords


EID: 33749268466     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9600827     Document Type: Article
Times cited : (52)

References (77)
  • 1
    • 85088545378 scopus 로고    scopus 로고
    • - and its relatives (see refs 2a and 15a)
    • - and its relatives (see refs 2a and 15a).
  • 8
    • 85088544475 scopus 로고    scopus 로고
    • 8 isomer 33; bicyclo[3.3.0]octaphosphane(0) would be more systematic. According to Baudler's nomenclature suggestion (ref 4b), the number of hydrogens are designated in parentheses
    • 8 isomer 33; bicyclo[3.3.0]octaphosphane(0) would be more systematic. According to Baudler's nomenclature suggestion (ref 4b), the number of hydrogens are designated in parentheses.
  • 13
    • 33749278839 scopus 로고    scopus 로고
    • Early CNDO/2 calculations (ref 5b) reported planar tricoordination at phosphorus in 1-methyl-2,5-diboraphospholane, 1-methyl-2,5-dibora-3-phospholene, and the P-methylphosphorinium ion, but the first two molecules are not planar at our ab initio levels
    • (d) Early CNDO/2 calculations (ref 5b) reported planar tricoordination at phosphorus in 1-methyl-2,5-diboraphospholane, 1-methyl-2,5-dibora-3-phospholene, and the P-methylphosphorinium ion, but the first two molecules are not planar at our ab initio levels.
  • 30
    • 33749286609 scopus 로고    scopus 로고
    • We do not agree with Nyulászi's pentavalent description of the tricoordinate phosphorus neither in pentaphosphole (1) nor in other systems, ref 16b; these are not supported by natural population analysis or bond orders or are consistent with the lack of d-orbital involvement (see Table 6)
    • (c) We do not agree with Nyulászi's pentavalent description of the tricoordinate phosphorus neither in pentaphosphole (1) nor in other systems, ref 16b; these are not supported by natural population analysis or bond orders or are consistent with the lack of d-orbital involvement (see Table 6).
  • 59
    • 0542419967 scopus 로고
    • The Wiberg Bond Index is discussed extensively in: Mayer, I. Acc. Chem. Res. 1985, 67, 315.
    • (1985) Acc. Chem. Res. , vol.67 , pp. 315
    • Mayer, I.1
  • 63
    • 85088544976 scopus 로고    scopus 로고
    • note
    • 4b) do not differ much from the ideal 108° pentagonal ring angle, and puckering can reduce the angle strain further.
  • 64
    • 85088545129 scopus 로고    scopus 로고
    • note
    • 5H reduces the ring strain. Although the P=P-P angles differ considerably the average value (104°) is typical of acyclic molecules.
  • 65
    • 85088542867 scopus 로고    scopus 로고
    • note
    • 6h) = 2.5 kcal/mol, ref 15a and 27).
  • 66
    • 85088542408 scopus 로고    scopus 로고
    • s symmetry of 9 and 10 in eqn 1 gives ASE = 46.1 kcal/mol for 1
    • s symmetry of 9 and 10 in eqn 1 gives ASE = 46.1 kcal/mol for 1.
  • 75
    • 85088542246 scopus 로고    scopus 로고
    • 2h) is -2726.640 38
    • 2h) is -2726.640 38.
  • 76
    • 85088543073 scopus 로고    scopus 로고
    • 6h hexaphosphabenzene is +23.2 kcal/ mol vs hexaphosphabenzvalene at RMP2(fu)/6-31G* + ZPE (ref 24)
    • 6h hexaphosphabenzene is +23.2 kcal/ mol vs hexaphosphabenzvalene at RMP2(fu)/6-31G* + ZPE (ref 24).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.