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Volumn 51, Issue 33, 2015, Pages 7172-7175

Development of a web-based platform for studying lithiation reactions in silico

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ALGORITHM; ARTICLE; CALCULATION; COMPUTER MODEL; DENSITY FUNCTIONAL THEORY; LITHIATION; ORGANIC CHEMISTRY; REACTION ANALYSIS; WORKFLOW;

EID: 84927725444     PISSN: 13597345     EISSN: 1364548X     Source Type: Journal    
DOI: 10.1039/c5cc00782h     Document Type: Article
Times cited : (9)

References (49)
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    • ed. A. D. McNaught and A. Wilkinson, Blackwell Scientific Publications, Oxford, 2nd edn (the "Gold Book")
    • IUPAC, in Compendium of Chemical Terminology, ed., A. D. McNaught, and, A. Wilkinson, Blackwell Scientific Publications, Oxford, 2nd edn (the "Gold Book"), 1997
    • (1997) Compendium of Chemical Terminology
    • Iupac1
  • 3
    • 84902817544 scopus 로고    scopus 로고
    • references therein
    • W. Warr Mol. Inf. 2014 33 469
    • (2014) Mol. Inf. , vol.33 , pp. 469
    • Warr, W.1
  • 32
    • 0344718335 scopus 로고    scopus 로고
    • For benchmarking studies and analysis of the explicit solvation effect, see ref. 6c For SMD solvation model, see
    • A. D. Becke J. Chem. Phys. 1997 107 8554
    • (1997) J. Chem. Phys. , vol.107 , pp. 8554
    • Becke, A.D.1
  • 36
    • 33846994102 scopus 로고    scopus 로고
    • Access to the computational system can be granted on request from the authors; for more details please see: Confab, a systematic conformational search tool, was used to generate most stable conformers. For details, please see
    • M. A. Pena J. P. Sestelo L. A. Sarandeses J. Org. Chem. 2007 72 1271
    • (2007) J. Org. Chem. , vol.72 , pp. 1271
    • Pena, M.A.1    Sestelo, J.P.2    Sarandeses, L.A.3
  • 38
    • 79955688674 scopus 로고    scopus 로고
    • o-Fluroanisole 1h was chosen as the standard, and the corrected electronic energy of its lithiation was set at zero For example, some types of annulenes cannot be described as closed shell species. See
    • A. C. Hoepker L. Gupta Y. Ma M. F. Faggin D. B. Collum J. Am. Chem. Soc. 2011 133 7135
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 7135
    • Hoepker, A.C.1    Gupta, L.2    Ma, Y.3    Faggin, M.F.4    Collum, D.B.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.