scholarly journals Electronic and Molecular Structure of High-Spin d4Complexes:  Experimental and Theoretical Study of the [Cr(D2O)6]2+Cation in Tutton's Salts [J. Am. Chem. Soc.2004,126, 16639−16652].

2005 ◽  
Vol 127 (10) ◽  
pp. 3642-3642 ◽  
Author(s):  
Christopher Dobe ◽  
Christopher Noble ◽  
Graham Carver ◽  
Philip L. W. Tregenna-Piggott ◽  
Garry J. McIntyre ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Spin ◽  
Theoretical Study ◽  
Tutton’S Salts

Electronic and Molecular Structure of High-Spin d4Complexes:  Experimental and Theoretical Study of the [Cr(D2O)6]2+Cation in Tutton's Salts

2004 ◽  
Vol 126 (50) ◽  
pp. 16639-16652 ◽  
Author(s):  
Christopher Dobe ◽  
Christopher Noble ◽  
Graham Carver ◽  
Philip L. W. Tregenna-Piggott ◽  
Garry J. McIntyre ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Spin ◽  
Theoretical Study ◽  
Tutton’S Salts

Theoretical study on the reduction reactions from solid char(N): The effect of the nearby group and the high-spin state

Energy ◽  
2019 ◽  
Vol 189 ◽  
pp. 116286 ◽  
Author(s):  
Hai Zhang ◽  
Lei Luo ◽  
Jiaxun Liu ◽  
Anyao Jiao ◽  
Jianguo Liu ◽  
...  
Keyword(s):  
High Spin ◽  
Spin State ◽  
Theoretical Study ◽  
High Spin State ◽  
Reduction Reactions

Mössbauer, Electron Paramagnetic Resonance, and Theoretical Study of a High-Spin, Four-Coordinate Fe(II) Diketiminate Complex

2008 ◽  
Vol 47 (19) ◽  
pp. 8687-8695 ◽  
Author(s):  
Sebastian A. Stoian ◽  
Jeremy M. Smith ◽  
Patrick L. Holland ◽  
Eckard Münck ◽  
Emile L. Bominaar
Keyword(s):  
Electron Paramagnetic Resonance ◽  
High Spin ◽  
Theoretical Study ◽  
Paramagnetic Resonance ◽  
Electron Paramagnetic

The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
High Spin ◽  
Spectroscopic Data ◽  
Theoretical Study ◽  
Combined Use ◽  
Electronic And Structural Properties ◽  
Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

scholarly journals Ingenious modification of molecular structure effectively regulates excited-state intramolecular proton and charge transfer: a theoretical study based on 3-hydroxyflavone

RSC Advances ◽  
2018 ◽  
Vol 8 (52) ◽  
pp. 29589-29597 ◽  
Author(s):  
Jianhui Han ◽  
Xiaochun Liu ◽  
Chaofan Sun ◽  
You Li ◽  
Hang Yin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Proton Transfer ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Intramolecular Proton Transfer ◽  
Great Promise ◽  
Fluorescence Sensing

Harnessing ingenious modification of molecular structure to regulate excited-state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) characteristics holds great promise in fluorescence sensing and imaging.

Theoretical study on the molecular structure of fluoroethanes

1983 ◽  
Vol 104 (3-4) ◽  
pp. 411-420 ◽  
Author(s):  
Árpád István Kiss ◽  
Antal Lopata
Keyword(s):  
Molecular Structure ◽  
Theoretical Study
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