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ERIC Number: EJ820276
Record Type: Journal
Publication Date: 2006-Jul
Pages: 5
Abstractor: As Provided
Reference Count: 64
ISSN: ISSN-0021-9584
Semiempirical and DFT Investigations of the Dissociation of Alkyl Halides
Waas, Jack R.
Journal of Chemical Education, v83 n7 p1017-1021 Jul 2006
Enthalpy changes corresponding to the gas phase heats of dissociation of 12 organic halides were calculated using two semiempirical methods, the Hartree-Fock method, and two DFT methods. These calculated values were compared to experimental values where possible. All five methods agreed generally with the expected empirically known trends in the dissociation of alkyl halides. Enthalpy changes were also calculated in aqueous solution and found to follow a very similar trend to the gas phase enthalpy changes. (Contains 2 tables.)
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Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A