Hauptseite > Publikationsdatenbank > The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine > print

001     11460
005     20210129210542.0
024 7 _ |2 DOI
|a 10.1016/j.chemphys.2010.07.034
024 7 _ |2 WOS
|a WOS:000281706200014
037 _ _ |a PreJuSER-11460
041 _ _ |a eng
082 _ _ |a 540
084 _ _ |2 WoS
|a Chemistry, Physical
084 _ _ |2 WoS
|a Physics, Atomic, Molecular & Chemical
100 1 _ |0 P:(DE-HGF)0
|a Szymczak, J.J.
|b 0
245 _ _ |a The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
260 _ _ |a Amsterdam [u.a.]
|b Elsevier Science
|c 2010
300 _ _ |a 110 - 117
336 7 _ |a Journal Article
|0 PUB:(DE-HGF)16
|2 PUB:(DE-HGF)
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|0 0
|2 EndNote
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a article
|2 DRIVER
440 _ 0 |0 9841
|a Chemical Physics
|v 375
|x 0301-0104
|y 1
500 _ _ |a This work was supported by the Austrian Science Fund within the framework of the Special Research Programs F16 (Advanced Light Sources) and F41 (ViCoM) and Project P18411-N19. Computer time at the Vienna Scientific Cluster (Project Nos. 70019 and 70151) and the Wroclaw Centre for Networking and Supercomputing at Wroclaw University of Technology are gratefully acknowledged.
520 _ _ |a The influence of water on the photo-deactivation process of 4-aminopyrimidine has been investigated by means of microsolvation and continuum solvation models. Two- and four-water models were used for the former purpose. Vertical excitations, stationary points on the first excited singlet surface, conical intersections (minima on the crossing seam) and reaction paths have been investigated at the state-averaged complete active space self-consistent field (CASSCF) and multistate CAS perturbation theory to second order (MS-CASPT2) levels of theory. A destabilizing effect of 0.2-0.3 eV has been observed for n pi* states while the pi pi* state is almost unaffected. The two-water model gives already a good representation of hydration effects, especially when combined with the continuum model. A small enhancement of energy barriers (similar to 0.1 eV) is observed leading to the conclusion that the photodynamics of 4-aminopyrimidine should be affected only little by these solvent effects. (C) 2010 Elsevier B.V. All rights reserved.
536 _ _ |0 G:(DE-Juel1)FUEK411
|2 G:(DE-HGF)
|x 0
|c FUEK411
|a Scientific Computing (FUEK411)
536 _ _ |0 G:(DE-HGF)POF2-411
|a 411 - Computational Science and Mathematical Methods (POF2-411)
|c POF2-411
|f POF II
|x 1
588 _ _ |a Dataset connected to Web of Science
650 _ 7 |2 WoSType
|a J
653 2 0 |2 Author
|a Excited states
653 2 0 |2 Author
|a Hydrogen bonds
653 2 0 |2 Author
|a Microsolvation
653 2 0 |2 Author
|a Continuum solvation
653 2 0 |2 Author
|a Reaction path
653 2 0 |2 Author
|a Conical intersection
700 1 _ |0 P:(DE-Juel1)132204
|a Müller, T.
|b 1
|u FZJ
700 1 _ |0 P:(DE-HGF)0
|a Lischka, H.
|b 2
773 _ _ |0 PERI:(DE-600)1501546-4
|a 10.1016/j.chemphys.2010.07.034
|g Vol. 375, p. 110 - 117
|p 110 - 117
|q 375<110 - 117
|t Chemical physics
|v 375
|x 0301-0104
|y 2010
856 7 _ |u http://dx.doi.org/10.1016/j.chemphys.2010.07.034
909 C O |o oai:juser.fz-juelich.de:11460
|p VDB
913 2 _ |0 G:(DE-HGF)POF3-511
|1 G:(DE-HGF)POF3-510
|2 G:(DE-HGF)POF3-500
|a DE-HGF
|b Key Technologies
|l Supercomputing & Big Data
|v Computational Science and Mathematical Methods
|x 0
913 1 _ |0 G:(DE-HGF)POF2-411
|1 G:(DE-HGF)POF2-410
|2 G:(DE-HGF)POF2-400
|a DE-HGF
|b Schlüsseltechnologien
|l Supercomputing
|v Computational Science and Mathematical Methods
|x 4
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF2
914 1 _ |y 2010
915 _ _ |0 StatID:(DE-HGF)0010
|a JCR/ISI refereed
920 1 _ |0 I:(DE-Juel1)JSC-20090406
|g JSC
|k JSC
|l Jülich Supercomputing Centre
|x 0
970 _ _ |a VDB:(DE-Juel1)122583
980 _ _ |a VDB
980 _ _ |a ConvertedRecord
980 _ _ |a journal
980 _ _ |a I:(DE-Juel1)JSC-20090406
980 _ _ |a UNRESTRICTED

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21