Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH

2017 ◽  
Vol 147 (23) ◽  
pp. 234303 ◽  
Author(s):  
Qianyi Cheng ◽  
Ryan C. Fortenberry ◽  
Nathan J. DeYonker
Keyword(s):  
Transition Metal ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Transition Metal Molecules

A theory study about a novel neutral noble gas compound F4XeOsF4

2021 ◽  
Author(s):  
Kunqi Gao ◽  
Rui Zhao ◽  
Li Sheng
Keyword(s):  
Transition Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Triple Bond ◽  
Noble Gas

The noble gas compound containing a triple bond of xenon and transition metal Os (i.e. F4XeOsF4, isomer A) is predicted using quantum-chemical calculations. At the MP2 level of theory, the...

scholarly journals Synthesis and Characterisation of Molecular Polarised-Covalent Thorium-Rhenium and -Ruthenium Bonds

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 30
Author(s):  
Joseph P. A. Ostrowski ◽  
Ashley J. Wooles ◽  
Stephen T. Liddle
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Raman Spectroscopic ◽  
Ir And Raman ◽  
Alkane Elimination

Separate reactions of [Th{N(CH2CH2NSiMe2But)2(CH2CH2NSi(Me)(But)(μ-CH2)]2 (1) with [Re(η5-C5H5)2(H)] (2) or [Ru(η5-C5H5)(H)(CO)2] (3) produced, by alkane elimination, [Th(TrenDMBS)Re(η5-C5H5)2] (ThRe, TrenDMBS = {N(CH2CH2NSiMe2But)3}3-), and [Th(TrenDMBS)Ru(η5-C5H5)(CO)2] (ThRu), which were isolated in crystalline yields of 71% and 62%, respectively. Complex ThRe is the first example of a molecular Th-Re bond to be structurally characterised, and ThRu is only the second example of a structurally authenticated Th-Ru bond. By comparison to isostructural U-analogues, quantum chemical calculations, which are validated by IR and Raman spectroscopic data, suggest that the Th-Re and Th-Ru bonds reported here are more ionic than the corresponding U-Re and U-Ru bonds.

Manganese-centered tubular boron cluster – MnB16−: A new class of transition-metal molecules

2016 ◽  
Vol 144 (15) ◽  
pp. 154310 ◽  
Author(s):  
Tian Jian ◽  
Wan-Lu Li ◽  
Ivan A. Popov ◽  
Gary V. Lopez ◽  
Xin Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Boron Cluster ◽  
New Class ◽  
Transition Metal Molecules

scholarly journals Response to Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”

Science ◽  
2019 ◽  
Vol 365 (6453) ◽  
pp. eaay5021 ◽  
Author(s):  
Lili Zhao ◽  
Sudip Pan ◽  
Mingfei Zhou ◽  
Gernot Frenking
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Quantum Chemical ◽  
Alkaline Earth ◽  
Chemical Bonds ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Landis et al. claim in their comment that Ca does not bind like a transition metal in Ca(CO)8. We reject their statement, which is based on a misconception of bonding models and misleading application and interpretation of quantum chemical methods for analyzing chemical bonds.

Sign in / Sign up

Export Citation Format

Share Document