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Volumn 12, Issue 14, 2006, Pages 3811-3820

Reactivity of 1-hydro-5-carbaphosphatrane based on tautomerization between pentavalent phosphorane and trivalent cyclic phosphonite

Author keywords

Ab initio calculations; Carbaphosphatranes; Phosphonite; Tautomerism; Tetradentate ligands

Indexed keywords

CARBOXYLIC ACIDS; HYDROLYSIS; MIXTURES; OXIDES; PHOSPHORUS COMPOUNDS; SULFUR;

EID: 33646522955     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200500864     Document Type: Article
Times cited : (15)

References (47)
  • 14
    • 0001286141 scopus 로고
    • (Eds.: G. M. Kosolapoff, L. Maier), Wiley-Interscience, New York, Chapter 5B
    • a) D. Hellwinkel, in Organic Phosphorus Compounds, Vol.3 (Eds.: G. M. Kosolapoff, L. Maier), Wiley-Interscience, New York, 1972, Chapter 5B, pp. 185-339;
    • (1972) Organic Phosphorus Compounds , vol.3 , pp. 185-339
    • Hellwinkel, D.1
  • 21
    • 33646500472 scopus 로고    scopus 로고
    • note
    • At the RHF/6-31G(d) level used for structure determinations, there is a shallow minimum with the phenol group rotated to the bottom of the molecule. In contrast with the chalconide surfaces, an MP2/EXT calculation at the barrier for this rotation shows a lower energy than at the minimum, so this structure is omitted from Figure 1 as being probably nonexistent.
  • 31
    • 33646512943 scopus 로고    scopus 로고
    • note
    • -1 above a minimum energy structure with unequal PO axial bonds, namely 1.756 and 2.275 Å, with an O-P-O angle of 167.6°. MP2/6-31G(d) optimization starting at this unsymmetrical RHF geometry gives the symmetric pentacoordinate structure shown in Figure 3.
  • 32
    • 33646498016 scopus 로고    scopus 로고
    • note
    • 3 minima, so these minima are omitted from Figures 3 and 4 as being probably nonexistent isomers.
  • 33
    • 33646521416 scopus 로고    scopus 로고
    • note
    • -1. Since MP2/EXT single-point calculations on this transition state lie below the energy of this tetracoordinate ion, this minimum is omitted from Figure 3 as being probably nonexistent. Ch = S shows no such minimum, as removal of the proton from the phenol parent's structure followed by geometry optimization leads directly to the pentacoordinate ion.
  • 42
    • 0141509423 scopus 로고
    • b) P, S: neutral atom sets of A. D. McLean, G. S. Chandler, J. Chem. Phys. 1980, 72, 5639-5648. P: diffuse L shell 0.0438, and polarization 3d = 0.1375, 0.55, and 2.20 and 1 f = 0.45 S: diffuse L shell 0.0405, polarization 1d = 0.65.
    • (1980) J. Chem. Phys. , vol.72 , pp. 5639-5648
    • McLean, A.D.1    Chandler, G.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.