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Wavelength-Dependent Photodissociation of Benzoic Acid Monomer in alpha C-O Fission
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2010 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 114, no 1, 680-684 p.Article in journal (Refereed) Published
Abstract [en]

In concert with the latest laser-induced fluorescence (LIF) experiment [Wei et al. J. Phys. Client. A 2008, 112, 4727], we investigated the photodissociation mechanics of the benzoic acid monomer (BAM) with alpha C-O fission by means of state-of-the-art ab initio calculations. Complete active space self-consistent-field (CASSCF) and multi reference CASSCF second-order perturbation theory (MSCASPT2) calculations were performed on the ground and a number of low-lying excited states of BAM. Our calculations indicated that alpha C-O fission from the S, state is in competition with the fission from the T-2 state upon the 266-284 nm wavelength photon. This differs from the conclusion of the previous theoretical investigation and clarified the vague experimental conclusion made earlier. According to Our calculations, alpha C-O fission mainly occurs at the T, state upon photoexcitation at 284-294 nm, and the photon with a wavelength longer than 294 nm is unable to present the alpha C-O fission. This conclusion agrees with the LIF experimental observation.

Place, publisher, year, edition, pages
2010. Vol. 114, no 1, 680-684 p.
Keyword [en]
193 NM, PERTURBATION-THEORY, ACETIC-ACID, DYNAMICS, DECARBOXYLATION, PRODUCT, DISSOCIATION, SPECTROSCOPY, MECHANISMS, PHOTOLYSIS
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-29076DOI: 10.1021/jp908567mISI: 000273268900081Scopus ID: 2-s2.0-75249092144OAI: oai:DiVA.org:kth-29076DiVA: diva2:391873
Note
QC 20110125Available from: 2011-01-25 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved
In thesis
1. Mechanistic photodissociation of small molecules explored by electronic structure calculation and dynamics simulation
Open this publication in new window or tab >>Mechanistic photodissociation of small molecules explored by electronic structure calculation and dynamics simulation
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2011. vi, 57 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2011:17
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-33585 (URN)978-91-7415-981-3 (ISBN)
Public defence
2011-06-13, FA32, AlbaNova, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20110520Available from: 2011-05-20 Created: 2011-05-10 Last updated: 2011-05-20Bibliographically approved

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