Quantitative wave function analysis for excited states of transition metal complexes
作者： Sebastian Mai , Felix Plasser , Johann Dorn , Maria Fumanal , Chantal Daniel
DOI: 10.1016/J.CCR.2018.01.019
关键词:
摘要: … review the concept of charge transfer numbers—as … metal-/ligand-centered and the virtual orbitals are mostly ligand-centered, it can be said that the six triplet states all have mixed MLCT…
arxiv.org
sci-hub.se 参考文章(196)
Felix Plasser, Stefanie A. Bäppler, Michael Wormit, Andreas Dreuw, New tools for the systematic analysis and visualization of electronic excitations. II. Applications Journal of Chemical Physics. ,vol. 141, pp. 024107- 024107 ,(2014) , 10.1063/1.4885820
P. Jeffrey Hay, Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory Journal of Physical Chemistry A. ,vol. 106, pp. 1634- 1641 ,(2002) , 10.1021/JP013949W
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Claudio Garino, Luca Salassa, The photochemistry of transition metal complexes using density functional theory. Philosophical Transactions of the Royal Society A. ,vol. 371, pp. 20120134- 20120134 ,(2013) , 10.1098/RSTA.2012.0134
Jiaxin Zhang, Ben Wai-Kin Chu, Nianyong Zhu, Vivian Wing-Wah Yam, Synthesis, Characterization, Langmuir−Blodgett Film-Forming Property, and Second-Order Nonlinear Optical Study of Rhenium(I) and Ruthenium(II) Diimine Complexes Organometallics. ,vol. 26, pp. 5423- 5429 ,(2007) , 10.1021/OM070030B
Sebastian Mai, Thomas Müller, Felix Plasser, Philipp Marquetand, Hans Lischka, Leticia González, Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. Journal of Chemical Physics. ,vol. 141, pp. 074105- 074105 ,(2014) , 10.1063/1.4892060
Stanislav Záliš, Cristina Consani, Amal El Nahhas, Andrea Cannizzo, Majed Chergui, František Hartl, Antonín Vlček, Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2′-bipyridine and 1,10-phenanthroline complexes Inorganica Chimica Acta. ,vol. 374, pp. 578- 585 ,(2011) , 10.1016/J.ICA.2011.02.084
Paul S. Wagenknecht, Peter C. Ford, Metal centered ligand field excited states: Their roles in the design and performance of transition metal based photochemical molecular devices Coordination Chemistry Reviews. ,vol. 255, pp. 591- 616 ,(2011) , 10.1016/J.CCR.2010.11.016
Florian Weigend, Reinhart Ahlrichs, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Physical Chemistry Chemical Physics. ,vol. 7, pp. 3297- 3305 ,(2005) , 10.1039/B508541A
Isabelle Ortmans, Benjamin Elias, John M. Kelly, Cécile Moucheron, Andrée Kirsch-DeMesmaeker, [Ru(TAP)2(dppz)]2+: a DNA intercalating complex, which luminesces strongly in water and undergoes photo-induced proton-coupled electron transfer with guanosine-5′-monophosphate Dalton Transactions. ,vol. 4, pp. 668- 676 ,(2004) , 10.1039/B313213G