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Characteristics of the electronic structures of diabatically and adiabatically Z/E-isomerizing olefins in the T-1 state
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry.
2001 (English)In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 105, no 16, 4071-4083 p.Article in journal (Refereed) Published
Abstract [en]

Nonlocal gradient-corrected and hybrid density functional theory (DFT) have been used to calculate T1 potential energy surfaces (PES), spin densities, and geometries of ethylene and aromatic olefins of various sizes: ethylene (1), styrene (2), stilbene (3

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2001. Vol. 105, no 16, 4071-4083 p.
Keyword [en]
EXCITED TRIPLET-STATE; POTENTIAL-ENERGY CURVES; RESONANCE RAMAN-SPECTRA; DENSITY-FUNCTIONAL METHODS; WAY PHOTO-ISOMERIZATION; CIS-TRANS ISOMERIZATION; QUANTUM CHAIN PROCESS; AB-INITIO; MOLECULAR-STRUCTURE; PARA-SUBSTITUENTS
Identifiers
URN: urn:nbn:se:uu:diva-37623OAI: oai:DiVA.org:uu-37623DiVA: diva2:65522
Note
Addresses: Ottosson CH, Univ Uppsala, Dept Organ Chem, Box 531, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Organ Chem, S-75121 Uppsala, Sweden. Chalmers Univ Technol, Dept Organ Chem, S-41296 Gothenburg, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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