Characteristics and Properties of Metal-to-Ligand Charge-Transfer Excited States in 2,3-Bis(2-pyridyl)pyrazine and 2,2‘-Bypyridine Ruthenium Complexes. Perturbation-Theory-Based Correlations of Optical Absorption and Emission Parameters with Electrochemistry and Thermal Kinetics and Related Ab Initio Calculations

2002 ◽  
Vol 41 (6) ◽  
pp. 1502-1517 ◽  
Author(s):  
Dhehinie S. Seneviratne ◽  
Md. Jamal Uddin ◽  
V. Swayambunathan ◽  
H. Bernhard Schlegel ◽  
John F. Endicott
Keyword(s):  
Perturbation Theory ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Ruthenium Complexes ◽  
Absorption And Emission ◽  
Thermal Kinetics ◽  
Ligand Charge Transfer

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

2016 ◽  
Vol 18 (5) ◽  
pp. 3545-3557 ◽  
Author(s):  
Léo Dontot ◽  
Nicolas Suaud ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Molecular Clusters ◽  
Molecular Cluster ◽  
Model Studies

We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.

scholarly journals Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration

2018 ◽  
Vol 20 (41) ◽  
pp. 26443-26452 ◽  
Author(s):  
Takatoshi Fujita ◽  
Md. Khorshed Alam ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
First Principles ◽  
Wave Functions ◽  
Interfacial Charge Transfer ◽  
Organic Interfaces ◽  
Interfacial Charge

Electron and hole wave functions of low-lying and hybridized interfacial charge-transfer states across the pentacene/C60 interface.

Synthesis and Photochemical Properties of Re(I) Tricarbonyl Complexes Bound to Thione and Thiazole-2-ylidene Ligands

2020 ◽  
Author(s):  
Matthew Stout ◽  
Brian Skelton ◽  
Alexandre N. Sobolev ◽  
Paolo Raiteri ◽  
Massimiliano Massi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Ligand Exchange ◽  
Ligand Substitution ◽  
Bidentate Ligand ◽  
The Other ◽  
Ligand Exchange Reaction ◽  
Multiple Products ◽  
Ligand Charge Transfer ◽  
Photochemical Properties

<p>Three Re(I) tricarbonyl complexes, with general formulation Re(N^L)(CO)<sub>3</sub>X (where N^L is a bidentate ligand containing a pyridine functionalized in the position 2 with a thione or a thiazol-2-ylidene group and X is either chloro or bromo) were synthesized and their reactivity explored in terms of solvent-dependent ligand substitution, both in the ground and excited states. When dissolved in acetonitrile, the complexes bound to the thione ligand underwent ligand exchange with the solvent resulting in the formation of Re(NCMe)<sub>2</sub>(CO)<sub>3</sub>X. The exchange was found to be reversible, and the starting complex was reformed upon removal of the solvent. On the other hand, the complexes appeared inert in dichloromethane or acetone. Conversely, the complex bound to the thiazole-2-ylidene ligand did not display any ligand exchange reaction in the dark, but underwent photoactivated ligand substitution when excited to its lowest metal-to-ligand charge transfer manifold. Photolysis of this complex in acetonitrile generated multiple products, including Re(I) tricarbonyl and dicarbonyl solvato-complexes as well as free thiazole-2-ylidene ligand.</p>

Ab initio calculations on the ground and excited states of InI

2003 ◽  
Vol 101 (19) ◽  
pp. 2963-2968 ◽  
Author(s):  
WENLI ZOU ◽  
MEIRONG LIN ◽  
XINZHENG YANG ◽  
BAOZHENG ZHANG
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States
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