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Volumn 5, Issue 8, 1999, Pages 2404-2412

The mechanism of the photochemical hydrogen migration in 1,3,5-cycloheptatriene: A theoretical study

Author keywords

1,3,5 cycloheptatriene; Ab initio calculations; Photochemical selectivity; Reaction mechanisms; Sigmatropic shift

Indexed keywords

1,3,5 CYCLOHEPTATRIENE; CYCLOHEPTANE DERIVATIVE; HYDROGEN; UNCLASSIFIED DRUG;

EID: 85078684131     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3765(19990802)5:8<2404::aid-chem2404>3.0.co;2-%23     Document Type: Article
Times cited : (28)

References (57)
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    • note
    • The numerals 1-6 refer to the CASSCF-optimized geometries shown in Figure 2. A prime (e.g., 1′) is used to denote geometries optimized on the MNDOC-CI level of theory.
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    • note
    • [130] is 1.96 eV compared with the gas-phase value of 2.29 eV.P[36]
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    • b) R. B. Woodward, R. Hoffmann, Angew. Chem. 1969, 81, 797; Angew. Chem. Int. Ed. Engl. 1969, 8, 781. Received: December 23, 1998 [F1505]
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    • b) R. B. Woodward, R. Hoffmann, Angew. Chem. 1969, 81, 797; Angew. Chem. Int. Ed. Engl. 1969, 8, 781. Received: December 23, 1998 [F1505]
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.