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Volumn 58, Issue 50, 2002, Pages 9941-9948

An AM1 study of the effect of substituents on the bond dissociation energies of anilines, phenols, and α-substituted toluenes

Author keywords

Bonds; Substituents effects

Indexed keywords

ANILINE DERIVATIVE; PHENOL DERIVATIVE; RADICAL; TOLUENE DERIVATIVE;

EID: 0037049296     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4020(02)01327-3     Document Type: Article
Times cited : (18)

References (36)
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    • note
    • + values had a correlation of 0.96, 0.96, and 0.97, respectively, with an average deviation of 0.48±0.31, 1.06±0.49, and 0.59±0.32 kcal/mol, respectively. Although the AM1 BDEs at the UHF level are lower than the experimental or DFT values, the relative effect of the substituents is as good as either the experimental or DFT data.
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    • note
    • 4CHF radical), the conformer of the lower energy was used.
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    • f of the hydrogen atom to the energy gaps gives the Adj BDE and BDE.
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    • 9 'the preferred conformations of the benzyl halides have the C-F bond lying in the aromatic plane, whereas the C-Cl and C-Br bonds are perpendicular to this plane'.
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    • note
    • 2>0.75) for the p-EWGs.
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    • We have found that using AM1 values for ΔBDEs gave results similar to those of Cheng, et al.
    • 2CN series, it was found that EWGs strengthen the BDEs Wen Z., Li Z., Shang Z., Cheng J.-P. J. Org. Chem. 66:2001;1466-1472. We have found that using AM1 values for ΔBDEs gave results similar to those of Cheng, et al.
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    • note
    • · versus the charge are 'V shaped'.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.