SCOPUS 정보 검색 플랫폼

Volumn 11, Issue 1, 2007, Pages 30-38

Process development and scale-up of AG035029

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Indexed keywords

EID: 33847723490 PISSN: 10836160 EISSN: None Source Type: Journal
DOI: 10.1021/op0601621 Document Type: Article

Times cited : (17)

References (11)

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4
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- Note: Three mechanistic possibilities were proposed to describe the formation of the key intermediate observed in the kinetic studies. Density functional theory calculations (B3LYP/6-31G(d, were carried out on simpler model systems to explore these mechanisms. The first two mechanisms proposed a rearrangement of the substituent from N2 to N1 of I via a five-membered ring transition state as shown in Figure 10. The computed activation energy barrier (Eact) for this rearrangement was extremely high ∼68 kcal/mol, This can be attributed to the overwhelming strain involved in the five-membered ring transition state to achieve the N2 to N1 rearrangement. Transition structure geometry and activation energy barrier for the proposed N2 to N1 rearrangement via five-membered ring transition state
- act) for this rearrangement was extremely high (∼68 kcal/mol). This can be attributed to the overwhelming strain involved in the five-membered ring transition state to achieve the N2 to N1 rearrangement. Transition structure geometry and activation energy barrier for the proposed N2 to N1 rearrangement via five-membered ring transition state.

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