Abstract
The enthalpies of formation of n-bromopropane (CH 3CH 2CH 2Br) and its free radicals (CH 2CH 2CH 2Br, CH 3CHCH 2Br and CH 3CH 2CHBr) were estimated by molecular orbital integrated methods using several working chemical reactions with four variants of theoretical approaches (levels) and four extended basis sets. The recommended standard enthalpies of formation are: CH 3CH 2CH 2Br, −19.5 ± 0.6 kcal mol −1, in excellent agreement with the only experimental datum available; CH 2CH 2CH 2Br, 28.7 ± 0.3; CH 3CHCH 2Br, 23.1 ± 1.4; and CH 3CH 2CHBr, 25.7 ± 0.6 kcal mol −1. These enthalpies of formation correspond to bond dissociation enthalpies of D H 0 298(H– CH 2CH 2CH 2Br)=101.6 ± 1.0; D H 0 298(CH 3CH–HCH 2Br)=96.0 ± 2.1; and D H 0 298(CH 3CH 2CHBr–H)=98.6 ± 1.2 kcal mol −1.
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