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Theoretical enthalpies of formation and C–H bond dissociation enthalpies of n-bromopropane and its free radicals

✍ Scribed by J. Espinosa-Garcı́a

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
169 KB
Volume
377
Category
Article
ISSN
0009-2614

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✦ Synopsis

The enthalpies of formation of n-bromopropane (CH 3 CH 2 CH 2 Br) and its free radicals (CH 2 CH 2 CH 2 Br, CH 3 CHCH 2 Br and CH 3 CH 2 CHBr) 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 3 CH 2 CH 2 Br, )19.5 AE 0.6 kcal mol À1 , in excellent agreement with the only experimental datum available; CH 2 CH 2 CH 2 Br, 28.7 AE 0.3; CH 3 CHCH 2 Br, 23.1 AE 1.4; and CH 3 CH 2 CHBr, 25.7 AE 0.6 kcal mol À1 . These enthalpies of formation correspond to bond dissociation enthalpies of DH 0 298 (H-CH 2 CH 2 CH 2 Br) ¼ 101.6 AE 1.0; DH 0 298 (CH 3 CH-HCH 2 Br) ¼ 96.0 AE 2.1; and DH 0 298 (CH 3 CH 2 CHBr-H) ¼ 98.6 AE 1.2 kcal mol À1 .

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