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Volumn 63, Issue 5, 2007, Pages 1264-1269

Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions

Author keywords

AAC2 and AAL2 mechanisms; Acetamide; Acid catalyzed hydrolysis; Hydrolysis; Methyl acetate; MP2 6 311+G(d,p) MP2 6 31+G(d,p) level of theory

Indexed keywords

ACETAMIDE; ACETIC ACID; ACID; AMIDE; AMMONIA; ESTER DERIVATIVE; METHYL ACETATE; METHYL GROUP;

EID: 33845682545     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tet.2006.11.039     Document Type: Article
Times cited : (52)

References (27)
  • 1
    • 5344228538 scopus 로고    scopus 로고
    • Gasteiger J., and Engel T. (Eds), Wiley-VCH GmbH & Co. KGaA, Weinheim
    • In: Gasteiger J., and Engel T. (Eds). Chemoinformatics (2003), Wiley-VCH GmbH & Co. KGaA, Weinheim
    • (2003) Chemoinformatics
  • 13
    • 33845612210 scopus 로고    scopus 로고
    • note
    • Although we have tried to obtain all the geometry at the MP2/6-311+G(d,p) level of theory, the Gaussian03 program never optimized 5b(TS). On the other hand, the MP2/6-31+G(d,p) calculations produced all the structures related to the hydrolysis. It was confirmed that geometrical parameters of the lower theory are close to those of the higher theory. Therefore, we adopted the MP2/6-311+G(d,p)//MP2/6-31+G(d,p) level of theory for the present study.
  • 16
    • 33845651203 scopus 로고    scopus 로고
    • Jmol, http://jmol.sourceforge.net/
  • 24
    • 33845610438 scopus 로고    scopus 로고
    • note
    • 1/2 Bohr is a kind of distance from the TS and shows how far from the TS (s=0.0) a geometry on the IRC is.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.