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Volumn 53, Issue 12, 1997, Pages 4317-4330

Ab initio molecular orbital study on the mechanism of amide hydrolysis dependent on leaving groups

Author keywords

[No Author keywords available]

Indexed keywords

AMIDE;

EID: 0031585084     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4020(97)00158-0     Document Type: Article
Times cited : (35)

References (44)
  • 33
    • 0002228091 scopus 로고
    • QCPE Bull.
    • 15. (a) MOPAC Ver.6., Stewart, J. J. P. QCPE Bull., 1989, 9, 10.
    • (1989) Mopac Ver.6 , vol.9 , pp. 10
    • Stewart, J.J.P.1
  • 34
    • 0011165456 scopus 로고    scopus 로고
    • note
    • (b) We performed semi-empirical PM3 calculations, and then, the obtained PM3 geometries were used as the initial geometries of the ab initio calculations. Although the PM3 geometries were not far from the 6-31+G geometries, the semi-empirical calculation did not represent well the energy relation among reactants, intermediates, products and TS.
  • 39
    • 0011165824 scopus 로고    scopus 로고
    • note
    • 19 Values are the geometrical parameters or energies from the 6-31+G (6-31G) level calculations.
  • 40
    • 0011163366 scopus 로고    scopus 로고
    • note
    • -1.
  • 41
    • 0011206279 scopus 로고    scopus 로고
    • note
    • /2 Bohr unit is a kind of the distance from the TS, showing how a geometry on the IRC is different from the TS geometry. The potential energy profile from the IRC calculation is completely different from that of the minimum energy path, which is obtained by a series of geometry optimization with a fixed parameters such as the C-N length. No geometrical parameters have constant increment or decrement of their values along the IRC.
  • 43
    • 0011231048 scopus 로고    scopus 로고
    • note
    • -1, which is smaller a little than that at the MP2/6-31+G*//RHF/6-31+G level of the theory.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.