Molecular Structures and Electronic Structures of Transition-Metal Mixed-Sandwich Complexes, [CpFe(II)(PhX)](+1) and Ferrocene

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-653-C2-654
Author(s):  
J. Yasui ◽  
H. Maeda ◽  
S. Emura ◽  
M. Imahashi ◽  
K. Shoki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Molecular Structures ◽  
Sandwich Complexes

Substituent effects on the electronic structures of sandwich compounds: new understandings provided by DFT-assisted laser ionization spectroscopy of bisarene complexes

2020 ◽  
Vol 49 (3) ◽  
pp. 569-577 ◽  
Author(s):  
Sergey Ketkov
Keyword(s):  
High Resolution ◽  
Transition Metal ◽  
Electronic Structures ◽  
Substituent Effects ◽  
Laser Ionization ◽  
Sandwich Complexes ◽  
Threshold Ionization ◽  
Sandwich Compounds

High-resolution threshold ionization spectroscopy reveals new aspects of substituent effects in transition-metal sandwich complexes.

Electronic structures of multi-decker transition metal sandwich complexes

1986 ◽  
Vol 70 (5) ◽  
pp. 379-389 ◽  
Author(s):  
Li Qian-shu ◽  
Yu Heng-tai ◽  
Tang Au-chin
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Sandwich Complexes

A DFT investigation of the molecular and electronic structures of 19-electron transition-metal sandwich complexes

2000 ◽  
Vol 24 (5) ◽  
pp. 257-259 ◽  
Author(s):  
François Ogliaro ◽  
Jean-François Halet ◽  
Didier Astruc ◽  
Jean-Yves Saillard
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Electron Transition ◽  
Sandwich Complexes

scholarly journals Cleaving plane-dependent electronic structures of transition metal diarsenides

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Gyanendra Dhakal ◽  
M. Mofazzel Hosen ◽  
Wei-Chi Chiu ◽  
Bahadur Singh ◽  
Cheng-Yi Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures

scholarly journals 1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1390 ◽  
Author(s):  
Ilya G. Shenderovich
Keyword(s):  
Chemical Shift ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Molecular Structures ◽  
Basis Sets ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this 31P chemical shift. This approach has been tested on a variety of the metals of groups 8–12 and molecular structures. General recommendations for appropriate basis sets are reported.

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