Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution

2017 ◽  
Vol 19 (25) ◽  
pp. 16831-16849
Author(s):  
Shinji Aono ◽  
Masayuki Nakagaki ◽  
Shigeyoshi Sakaki
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Solvation Effects ◽  
Salen Complexes ◽  
Group 10 ◽  
Group 10 Metals

Mixed-valence natures of one-electron oxidized salen complexes of group 7 and 10 metals are theoretically investigated by GMC-QDPT, incorporating solvation effects.

Theoretical Study of One-Electron Oxidized Mn(III)– and Ni(II)–Salen Complexes: Localized vs Delocalized Ground and Excited States in Solution

2014 ◽  
Vol 10 (3) ◽  
pp. 1062-1073 ◽  
Author(s):  
Shinji Aono ◽  
Masayuki Nakagaki ◽  
Takuya Kurahashi ◽  
Hiroshi Fujii ◽  
Shigeyoshi Sakaki
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Salen Complexes

Zero-valent ML2 complexes of group 10 metals supported by terphenyl phosphanes

2021 ◽  
Author(s):  
M. Trinidad Martín ◽  
Mario Marín ◽  
Raquel J. Rama ◽  
Eleuterio Alvarez González ◽  
Celia Maya ◽  
...  
Keyword(s):  
Coordination Numbers ◽  
Group 10 ◽  
Group 10 Metals

Bulky terphenyl phosphane ligands PMe2Ar’ (Ar’ = terphenyl group) facilitate the isolation of zero-valent bis-phosphane complexes of nickel, palladium and platinum. The former show coordination numbers greater than two in...

A Theoretical Study of the Low-Lying Excited States oftrans- andcis-Urocanic Acid

1999 ◽  
Vol 103 (48) ◽  
pp. 9864-9871 ◽  
Author(s):  
Christopher S. Page ◽  
Manuela Merchán ◽  
Luis Serrano-Andrés ◽  
Massimo Olivucci
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Urocanic Acid

Experimental and theoretical study of core-excited states of Al III

1990 ◽  
Vol 42 (5) ◽  
pp. 543-550 ◽  
Author(s):  
J O Gaardsted ◽  
T Brage ◽  
C Froese Fischer ◽  
D Sonnek
Keyword(s):  
Excited States ◽  
Theoretical Study

scholarly journals Erratum to: Theoretical Study of the Electronic Excited States and Fluorescence Spectra of Squaraine in Solution

2014 ◽  
Vol 43 (9-10) ◽  
pp. 1644-1644
Author(s):  
Hitoshi Ozawa ◽  
Kazunori Yashiro ◽  
Takuma Yamamoto ◽  
Satoshi Yabushita
Keyword(s):  
Excited States ◽  
Fluorescence Spectra ◽  
Theoretical Study ◽  
Electronic Excited States

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

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