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Volumn 35, Issue 1, 2006, Pages 98-99

The Stevens rearrangement of sulfur ylide generated by electrochemical reduction of sulfonium salt

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EID: 33645112971     PISSN: 03667022     EISSN: None     Source Type: Journal    
DOI: 10.1246/cl.2006.98     Document Type: Article
Times cited : (12)

References (15)
  • 11
    • 33645111509 scopus 로고    scopus 로고
    • note
    • 9NS: C, 56.65; H, 7.13; N, 11.01%. Found: C, 56.31; H, 7.32; N, 10.59%.
  • 15
    • 33645129540 scopus 로고    scopus 로고
    • note
    • Method of Calculations; The structure of all the reactions, products, and TSs were optimized using Gaussian03 program package at B3LYP density functional level together with the 6-31+G(d) basis set. In addition, relative energies were also computed at the same level. Zero point energy corrections were also computed and used to obtain the energetics of the reaction. The radical dissociation products were optimized by the unrestricted B3LYP method. Vibrational analysis was carried out at the B3LYP level to characterize all the stationary points as minima or saddle points. When the B3LYP (RB3LYP) wave functions for the TSs were unstable, we carried out the geometry determination of the TS structure by using the theory of UB3LYP density function.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.