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Volumn 11, Issue 26, 2009, Pages 5263-5272

Dimerisation of nitrile oxides: A quantum-chemical study

Author keywords

[No Author keywords available]

Indexed keywords

1,2,5 OXADIAZOLE 2 OXIDE; 1,2,5-OXADIAZOLE 2-OXIDE; NITRILE; OXADIAZOLE DERIVATIVE; OXIDE;

EID: 70349237300     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b823406j     Document Type: Article
Times cited : (28)

References (86)
  • 67
    • 65749102853 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs designed by
    • MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.6
    • Version 2002.6
    • Werner, H.-J.1    Knowles, P.J.2
  • 68
    • 70349362495 scopus 로고    scopus 로고
    • Weight of the HF configuration from calculations at the CASSCF(8,8)//B3LYP/cc-pVTZ level (results shown only for chloro derivatives): ClCNO: 92%; fur: 89%; SP1: 93%; SP2: 89%; TSs1: 87%; TSs2: 87%
    • Weight of the HF configuration from calculations at the CASSCF(8,8)//B3LYP/cc-pVTZ level (results shown only for chloro derivatives): ClCNO: 92%; fur: 89%; SP1: 93%; SP2: 89%; TSs1: 87%; TSs2: 87%
  • 70
    • 70349349834 scopus 로고    scopus 로고
    • T1 Diagnostic at the CCSD//B3LYP/cc-pVTZ level (listed only for chloro derivatives, as examples): ClCNO: 0.0186; fur: 0.0179; SP1: 0.0199; SP2: 0.0166; TSs1: 0.0253; TSs2: 0.0256
    • T1 Diagnostic at the CCSD//B3LYP/cc-pVTZ level (listed only for chloro derivatives, as examples): ClCNO: 0.0186; fur: 0.0179; SP1: 0.0199; SP2: 0.0166; TSs1: 0.0253; TSs2: 0.0256
  • 71
    • 70349354389 scopus 로고    scopus 로고
    • Taking the chloro derivatives as examples, the weight of the HF and the second most important configuration (in parenthesis) for dinitrosoethylene derivatives at the CASSCF(8,8)//UB3LYP/cc-pVTZ level: ctc: 51% (39%), tct: 49% (42%), ttc: 46% (44%), ccc: 44% (46%), ttt: 47% (44%), TS1: 82% (4%), TS2: 55% (36%), TS3: 95% (3%), TS4: 50% (40%), TS5: 46% (44%), TS6: 46% (45%), TS7: 52% (38%), TS8: 49% (42%). The weight of any other configuration is smaller than 2.3% for all derivatives
    • Taking the chloro derivatives as examples, the weight of the HF and the second most important configuration (in parenthesis) for dinitrosoethylene derivatives at the CASSCF(8,8)//UB3LYP/cc-pVTZ level: ctc: 51% (39%), tct: 49% (42%), ttc: 46% (44%), ccc: 44% (46%), ttt: 47% (44%), TS1: 82% (4%), TS2: 55% (36%), TS3: 95% (3%), TS4: 50% (40%), TS5: 46% (44%), TS6: 46% (45%), TS7: 52% (38%), TS8: 49% (42%). The weight of any other configuration is smaller than 2.3% for all derivatives
  • 73
    • 70349351514 scopus 로고    scopus 로고
    • 3C-OH 1.420
    • 3C-OH 1.420
  • 75
    • 0001661857 scopus 로고
    • The slow rate of NCCNO dimerisation has been demonstrated during determination of the microwave spectrum
    • T. Pasinszki N. P. C. Westwood J. Phys. Chem. 1995 99 6401
    • (1995) J. Phys. Chem. , vol.99 , pp. 6401
    • Pasinszki, T.1    Westwood, N.P.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.