DFT Calculations of EPR Parameters of Transition Metal Complexes: Implications for Catalysis

ChemInform ◽  
2005 ◽  
Vol 36 (37) ◽  
Author(s):  
Alexander C. Saladino ◽  
Sarah C. Larsen
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Epr Parameters

scholarly journals Predicted structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid

2021 ◽  
Vol 45 (39) ◽  
pp. 18366-18378
Author(s):  
Fatima Mechachti ◽  
Salima Lakehal ◽  
Aicha Lakehal ◽  
Christophe Morell ◽  
Lynda Merzoud ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes

Structure and selectivity of 3d transition metal complexes with glutamic N,N-bis(carboxymethyl) acid are analyzed and predicted from DFT calculations.

scholarly journals Light-controlled spin-state-switching rearrangements of transition metal complexes with photochromic ligands

2017 ◽  
Vol 89 (8) ◽  
pp. 985-1005 ◽  
Author(s):  
Vladimir I. Minkin ◽  
Andrey G. Starikov ◽  
Alyona A. Starikova
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Spin Crossover ◽  
State Switching ◽  
Configurational Isomerization

Abstract New families of the transition metal complexes with photochromic ligands manifesting photoswitchable magnetic properties determined by the light-induced spin-crossover and configurational isomerization rearrangements are theoretically designed by means of DFT calculations of electromeric forms of the complexes.

scholarly journals Effect of Initial Configuration on DFT Calculations for Transition Metal Complexes

2019 ◽  
pp. 256-269
Author(s):  
Nil E. Binbay ◽  
Veysel Binbay ◽  
Murat Aydemir ◽  
Feyyaz Durap ◽  
Nermin Meriç ◽  
...  
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Initial Configuration

Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

2020 ◽  
Vol 7 (3) ◽  
pp. 786-794 ◽  
Author(s):  
Jingqi Han ◽  
Kin-Man Tang ◽  
Shun-Cheung Cheng ◽  
Chi-On Ng ◽  
Yuen-Kiu Chun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Carbene Complexes ◽  
New Class

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

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