A comprehensive computational investigation of the enthalpies of formation and proton affinities of C4H7N and C3H3ON compound

Title:
A comprehensive computational investigation of the enthalpies of formation and proton affinities of C4H7N and C3H3ON compound
Authors:
Elrod, Matthew J.
Abstract:
The results of electronic structure studies aimed at determining accurate enthalpies of formation and proton affinities for a comprehensive set of C4H7N and C3H3ON compounds are reported. The calculated thermodynamic values are rationalized in terms of the nitrogen functionality and the influence of unsaturated C-C bonding environments. Using these results, it is proposed that a previously unidentified mass 70amu tropospheric ion is the protonated form of 1-pyrroline, an unsaturated nitrogen heterocyclic compound emitted into the atmosphere by both plant and animal biological activity.
Citation:
Elrod, M.J. 2003. "A Comprehensive Computational Investigation of the Enthalpies of Formation and Proton Affinities of C4H7N and C3H3ON Compounds." International Journal of Mass Spectrometry 228(1): 91-105.
Publisher:
Elsevier
DATE ISSUED:
2003-08
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1016/S1387-3806(03)00247-1
PERMANENT LINK:
http://hdl.handle.net/11282/309807

Full metadata record

DC FieldValue Language
dc.contributor.authorElrod, Matthew J.en_US
dc.date.accessioned2013-12-23T16:18:18Zen
dc.date.available2013-12-23T16:18:18Zen
dc.date.issued2003-08en
dc.identifier.citationElrod, M.J. 2003. "A Comprehensive Computational Investigation of the Enthalpies of Formation and Proton Affinities of C4H7N and C3H3ON Compounds." International Journal of Mass Spectrometry 228(1): 91-105.en_US
dc.identifier.issn1387-3806en_US
dc.identifier.urihttp://hdl.handle.net/11282/309807en
dc.description.abstractThe results of electronic structure studies aimed at determining accurate enthalpies of formation and proton affinities for a comprehensive set of C4H7N and C3H3ON compounds are reported. The calculated thermodynamic values are rationalized in terms of the nitrogen functionality and the influence of unsaturated C-C bonding environments. Using these results, it is proposed that a previously unidentified mass 70amu tropospheric ion is the protonated form of 1-pyrroline, an unsaturated nitrogen heterocyclic compound emitted into the atmosphere by both plant and animal biological activity.en_US
dc.language.isoen_USen_US
dc.publisherElsevieren_US
dc.identifier.doi10.1016/S1387-3806(03)00247-1en
dc.subject.departmentChemistryen_US
dc.titleA comprehensive computational investigation of the enthalpies of formation and proton affinities of C4H7N and C3H3ON compounden_US
dc.typearticleen_US
dc.identifier.journalInternational Journal of Mass Spectrometryen_US
dc.subject.keywordTropospheric chemistryen_US
dc.subject.keywordEnthalpy of formationen_US
dc.subject.keywordProton affinityen_US
dc.identifier.volume228en_US
dc.identifier.issue1en_US
dc.identifier.startpage91en_US
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