WFRF:(Rubio Pons Oscar)
Sökning: WFRF:(Rubio Pons Oscar) > Charge-transfer exc...
- Rubio Pons, OscarKTH,Teoretisk kemi (författare)
Charge-transfer excitations and phtophysical properties of molecular building blocks
- BokEngelska2005
Förlag, utgivningsår, omfång ...
- Stockholm :KTH,2005
- 43 s.
- electronicrdacarrier
Nummerbeteckningar
- LIBRIS-ID:oai:DiVA.org:kth-184
- ISBN:9171780203
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-184URI
Kompletterande språkuppgifter
- Språk:engelska
- Sammanfattning på:engelska
Ingår i deldatabas
- SwePubSwePub
Klassifikation
Serie
- Theses in philosophy from the Royal Institute of Technology,1654-627X
Anmärkningar
- QC 20101011
- This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. A good understanding of these systems is thus important. The theoretical results for permanent dipole moments of some substituted benzenes have been obtained using the coupled cluster singles and doubles (CCSD) method. The performance of density functional theory (DFT) for the geometry and electronic properties has been compared with that of traditional ab initio methods, such as Hartree-Fock, second-order Möller Plesset perturbation theory (MP2), CCSD and CCSD(T). Limitations of the DFT methods for charge transfer molecules have been demonstrated. The multi-configuration self-consistent field (MCSCF) method has been applied to understand properties of the triplet states of benzene derivatives by studying their phosphorescence with the inclusion of contributions from vibronic coupling. It has also been employed to calculate the photophysics of the thioxanthone molecule containing three benzene rings in combination with the CASPT2 method, resolving a long-standing problem concerning the possible stable conformations of the molecule. With knowledge of the building blocks a series of porphyrin derivatives with exceptionally large two-photon absorption cross sections were designed, and proposed for use in bioimaging applications. The static and dynamic properties of a few zinc and platinum organometallic compounds, being possible candidates for optical limiting devices, have also investigated.
Ämnesord och genrebeteckningar
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- Theoretical chemistry
- Photophysical porperties
- CCSD
- CASSCF
- Teoretisk kemi
- Theoretical chemistry
- Teoretisk kemi
Biuppslag (personer, institutioner, konferenser, titlar ...)
- Luo, YiKTH,Teoretisk kemi (preses)
- Rizzo, AntonioIPCF (opponent)
- KTHTeoretisk kemi (creator_code:org_t)
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