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Volumn 100, Issue 5, 1996, Pages 1569-1577

Thermochemistry of tetrazete and tetraazatetrahedrane: A high-level computational study

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000722937     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952026w     Document Type: Article
Times cited : (38)

References (119)
  • 1
    • 85033059652 scopus 로고    scopus 로고
    • School of Chemistry, University of Sydney
    • (a) School of Chemistry, University of Sydney.
  • 2
    • 85033065798 scopus 로고    scopus 로고
    • Current address: Department of Chemistry, Wayne State University, Detroit, Michigan 48202
    • (b) Current address: Department of Chemistry, Wayne State University, Detroit, Michigan 48202.
  • 3
    • 85033042373 scopus 로고    scopus 로고
    • School of Pharmacy, University of North Carolina
    • (c) School of Pharmacy, University of North Carolina.
  • 89
    • 85033061021 scopus 로고    scopus 로고
    • note
    • 2 (8), optimized at the MP2(full)/6-31G(d) level, are available as supporting information (Figure S1).
  • 91
    • 85033044165 scopus 로고    scopus 로고
    • note
    • 53
  • 102
    • 85033068333 scopus 로고    scopus 로고
    • note
    • Geometries of the azasubstituted cyclobutadienes and tetrahedranes as well as of the parents cyclobutadiene (3) and tetrahedrane (4) optimized at the MP2(full)/6-31G(d,p) level are available as supporting information (Figure S2). Geometrical parameters of 1,2-diazete 13 optimized at the Becke3LYP/6-31G(d,p) level are also shown in Figure S2.
  • 106
    • 85033048362 scopus 로고    scopus 로고
    • note
    • -1, respectively). Therefore, although 13 is definitely a minimum, its geometry should still be refined by further calculations at a higher level of theory.
  • 109
    • 85033042978 scopus 로고    scopus 로고
    • note
    • -1 for 2).
  • 119
    • 85033051831 scopus 로고    scopus 로고
    • note
    • 68 For details of the application of HSRE and TRE to estimate the aromaticity and antiaromaticity effects in heterocyclic chemistry, see, for example, recent reviews (refs 13 and 14).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.