Effects of bridging hydrogens on metal-metal bonds. 2. UV photoelectron and UV-visible spectra and quantum chemical calculations for Fe3(.mu.-H)3(CO)9(.mu.3-CMe) and Co3(CO)9(.mu.3-CMe)

1982 ◽  
Vol 21 (8) ◽  
pp. 3203-3209 ◽  
Author(s):  
Roger L. DeKock ◽  
Kwai Sam. Wong ◽  
Thomas P. Fehlner
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Metal ◽  
Visible Spectra ◽  
Uv Visible ◽  
Metal Metal Bonds ◽  
Metal Bonds

Prediction of high bond-order metal–metal multiple-bonds in heterobimetallic 3d–4f/5f complexes [TM–M{N(o-[NCH2P(CH3)2]C6H4)3}] (TM = Cr, Mn, Fe; M = U, Np, Pu, and Nd)

2019 ◽  
Vol 48 (34) ◽  
pp. 12867-12879 ◽  
Author(s):  
Shu-Xian Hu ◽  
Erli Lu ◽  
Stephen T. Liddle
Keyword(s):  
Quantum Chemical ◽  
Bond Order ◽  
Relativistic Quantum ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Multiple Bonds ◽  
Metal Metal ◽  
High Bond ◽  
Metal Metal Bonds ◽  
Metal Bonds

A relativistic quantum chemical study on hypothetical but potentially experimentally realisable TM–actinide and –neodymium complexes reveals the similarity in their structures but the differences in the multiplicity of the metal–metal bonds.

scholarly journals Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Zolaikha Rasouli ◽  
Mehdi Irani ◽  
Sonia Jafari ◽  
Raouf Ghavami
Keyword(s):  
Charge Transfer ◽  
Metal Ions ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Multivariate Curve Resolution ◽  
Molar Ratio ◽  
Ligand Charge Transfer ◽  
Visible Spectra ◽  
Uv Visible ◽  
Methylthymol Blue

AbstractIn this study, we determine the acidity constants of methylthymol blue (MTB) and association constants of its complexes with the ZnII, CuII, and FeII metal ions (MIs), through theoretical and experimental means. The complexes were characterized using UV–Visible absorption spectroscopy combined with soft/hard chemometrics methods and quantum chemical calculations. Quantum chemical calculations revealed that electronic transitions in the UV–Visible spectra of MTB have mixed n → π* and π → π* characters. The results of molar ratio and multivariate curve resolution alternating least squares (MCR-ALS) revealed the formation of successive 1:2 and 1:1 complexes (MI:MTB) for the ZnII and CuII systems. However, the formation of successive 1:1 and 2:1 complexes are suggested for FeII by the molar ratio and MCR-ALS. The majority of transitions observed in the UV–Visible spectra of the Zn(MTB) and Cu(MTB) complexes have ligand-to-ligand charge transfer (LLCT) characters. However, the transitions in the UV–Visible spectrum of the Fe(MTB) complex have LLCT and metal-to-ligand charge transfer (MLCT) characters. For the Fe2(MTB) complex, the lowest energy transition of has an LLCT character. However, its higher energy transitions are a mixture of LLCT, MLCT, and metal-to-metal charge transfer (MMCT) characters. The correlation between experimental and computed wavelengths revealed that the 1:1 complexes of ZnII and CuII prefer square pyramidal geometries. However, the FeII complexes always show octahedral geometry.

Electron inductive perturbation(s) of heteronuclear metal–metal bonds. Isocyanide and indenyl derivatives of the mixed metal dimers [(η5–C5H5)Fe(CO)2Re(CO)5] and [MnRe(CO)10]

1994 ◽  
Vol 72 (10) ◽  
pp. 2176-2182 ◽  
Author(s):  
Pierre D. Harvey ◽  
Peter Johnston ◽  
Neil J. Coville
Keyword(s):  
Molecular Orbital ◽  
Substituent Effects ◽  
Molecular Orbital Calculations ◽  
Mixed Metal ◽  
Metal Metal ◽  
Ft Raman Spectroscopy ◽  
Lowest Unoccupied Molecular Orbital ◽  
Uv Visible ◽  
Metal Metal Bonds ◽  
Metal Bonds

The properties of the heteronuclear metal–metal bonds in the unbridged [η5–C5H5)Fe(CO)2Re(CO)5−n(CNR)n] and [(η5–C9H7)Fe(CO)2Re(CO)5−n(CNR)n complexes (n = 0, 1, 2; R = tert-butyl (tBu) and 2,6-dimethylphenyl (Xy)) and the two equatorially substituted isomers of [MnRe(CO)8(CN-tBu)2] have been investigated theoretically by Extended Hückel Molecular Orbital calculations (EHMO) and experimentally by UV–visible spectroscopy, electrochemistry, and by microRaman or FT-Raman spectroscopy. The expected dσ* orbital is the lowest unoccupied molecular orbital (LUMO), mainly fabricated by interactions of the metal [Formula: see text] orbital, but the dπ* and dσ orbitals are the highest occupied molecular orbital (HOMO) and HOMO-1, respectively, as demonstrated experimentally from the UV–visible spectra. The EHMO computations demonstrate the mixing between these two dπ* (and dδ) and dσ MO orbitals. The influence of substituent effects on the spectroscopic and electrochemical properties is complicated and is interpreted in terms of inductive effects and relative destabilisation of the dσ, dπ*, and dσ* molecular orbitals. Finally, the metal–metal stretching frequencies for four mixed metal dimers (MnRe and FeRe) are reported.

Compounds with Unbridged Dative Metal−Metal Bonds of Formula (R3P)2(OC)3OsW(CO)5and Related Complexes

2000 ◽  
Vol 19 (24) ◽  
pp. 5049-5062 ◽  
Author(s):  
Faming Jiang ◽  
Hilary A. Jenkins ◽  
Kumar Biradha ◽  
Harry B. Davis ◽  
Roland K. Pomeroy ◽  
...  
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds
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