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Volumn 358, Issue 1-3 C, 1995, Pages 139-143

Comparison of AM1 and density functional theory generated transition state structures and activation energies for cyanoalkenes addition to cyclopentadiene

Author keywords

Activation energy; AM1; Cyclopentadiene; Density functional theory; Diels Alder reaction

Indexed keywords


EID: 0000782133     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04340-3     Document Type: Article
Times cited : (69)

References (45)
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    • 84921155717 scopus 로고    scopus 로고
    • B.S. Jursic, Chem. Phys., in press.
  • 10
    • 84921155716 scopus 로고    scopus 로고
    • B.S. Jursic, Int. J. Quantum Chem., in press.
  • 11
    • 84921155715 scopus 로고    scopus 로고
    • B.S. Jursic, Int. J. Quantum Chem., in press.
  • 35
    • 84943040785 scopus 로고
    • Eine Studie der DIELS-ALDER-Reaktion, I. Die Reaktivität von Dienophilen gegenüber Cyclopentadien und 9.10-Dimethyl-anthracen
    • (1964) Chemische Berichte , vol.97 , pp. 3183
    • Sauer1    Wiest2    Mielert3
  • 39
    • 84921155714 scopus 로고    scopus 로고
    • B.S. Jursic, Z. Zdravkovski and S.L. Whittenburg, J. Phys. Org. Chem., in press.
  • 44
    • 84921155713 scopus 로고    scopus 로고
    • For Becke3LYP/6-31G(d) energy calculations on AM1 TS geometry, CPU time is 2 h 7 min. For full Becke3LYP/6-31G(d) optimization of already AM1 optimized TS structure, 30 days and 22 h of CPU time was necessary on 250 RISC 6001 IBM computers.
  • 45
    • 84921155712 scopus 로고    scopus 로고
    • For example, DFT-AM1 calculations of the Diels-Alder cycloaddition extrusion reaction produce results that are in an excellent agreement with experimental observations. B.S. Jursic, J. Mol. Struct. (Theochem.), submitted.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.