First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory

2006 ◽  
Vol 110 (3) ◽  
pp. 1014-1021 ◽  
Author(s):  
Wolfgang Hieringer ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complex ◽  
Density Functional ◽  
Transition Metal Complex ◽  
Time Dependent ◽  
First Hyperpolarizability ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

RSC Advances ◽  
2015 ◽  
Vol 5 (78) ◽  
pp. 63318-63329 ◽  
Author(s):  
Thomas A. Niehaus ◽  
Thomas Hofbeck ◽  
Hartmut Yersin
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Transition Metal ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Difficult Case ◽  
Functional Theory ◽  
Metal Compounds ◽  
Dependent Density

A series of 17 platinum(ii) and iridium(iii) complexes have been investigated theoretically and experimentally to elucidate the charge-transfer character in emission from the lowest triplet state. TDDFT is found to be surprisingly accurate.

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