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Volumn 45, Issue 18, 2006, Pages 7464-7479

An ab initio molecular dynamics and density functional theory study of the formation of phosphate chains from metathiophosphates

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[No Author keywords available]

Indexed keywords


EID: 33748808020     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0608391     Document Type: Article
Times cited : (11)

References (51)
  • 3
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    • Davis, M. E. Nature 2002, 417, 813.
    • (2002) Nature , vol.417 , pp. 813
    • Davis, M.E.1
  • 23
    • 33748797295 scopus 로고    scopus 로고
    • note
    • In this study, the term phosphate will be used in a general sense to represent both phosphates, which contain P-O-P linkages, and thiophosphates, which contain P-S-P linkages.
  • 33
    • 33748758579 scopus 로고    scopus 로고
    • note
    • 2. In the case of the isomerization reaction, energies of 6.0, 4.4, and 3.4 kcal/mol were calculated at the PBE/70 Ry, PBE/200 Ry, and PBE/LACV3P+(d,p) levels, respectively. For the decomposition of methyl-substituted ZDDP, which involves significant changes in the bonding arrangements and hybridizations at key atoms in the system, reaction energies of 53.7, 56.6, and 54.8 kcal/mol were evaluated at the PBE/70 Ry, PBE/200 Ry, and PBE/LACV3P+(d,p) levels, respectively. The agreement between these values is suitable within the qualitative context of our simulations.
  • 36
    • 0347095360 scopus 로고    scopus 로고
    • Schrodinger, LLC: Portland, OR
    • Jaguar 5.0; Schrodinger, LLC: Portland, OR, 2002.
    • (2002) Jaguar 5.0
  • 37
  • 40
    • 3442883249 scopus 로고    scopus 로고
    • Molecular Simulations, Inc.: San Diego
    • Cerius2_4.2 Modeling Environment; Molecular Simulations, Inc.: San Diego, 1999.
    • (1999) Cerius2_4.2 Modeling Environment


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.