chromium carbene
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Author(s):  
Tse‐Lok Ho ◽  
Mary Fieser ◽  
Janice Smith ◽  
Louis Fieser

2015 ◽  
Vol 14 (03) ◽  
pp. 1550022 ◽  
Author(s):  
Reza Ghiasi

In this work, the structural, electronic properties, 13 C and 1 H NMR parameters and first hyperpolarizability of a chromium carbene ( OC )5 Cr = C ( OEt )(– C ≡ C – Ph ) complex were theoretically computed in gas phase and different solvents. Also, the solvent effect on structural parameters, frontier orbital energies, – C ≡ C – and C ≡ O stretching frequencies of complex has been carried out based on polarizable continuum model (PCM). The results indicate that the polarity of solvents has played a significant role on the structures and properties of complex. 1 H and 13 C NMR chemical shifts were calculated by using the gauge-independent atomic orbital (GIAO) method. In analyzing the structural characteristics of this structure, Cr – CO and Cr – C carbene bonds were identified and characterized in detail by topological parameters such as electron density ρ(r) and Laplacian of electron density ∇2ρ(r) from Bader's atom in molecules theory.


Author(s):  
Tse-Lok Ho ◽  
Mary Fieser ◽  
Janice Smith ◽  
Louis Fieser

Author(s):  
Tse-Lok Ho ◽  
Mary Fieser ◽  
Janice Smith ◽  
Louis Fieser

2011 ◽  
Vol 13 (11) ◽  
pp. 2848-2851 ◽  
Author(s):  
Rajesh Kumar Patti ◽  
Kristopher V. Waynant ◽  
James W. Herndon

ChemInform ◽  
2010 ◽  
Vol 41 (45) ◽  
pp. no-no
Author(s):  
Chunrui Wu ◽  
Dmytro O. Berbasov ◽  
William D. Wulff

ChemInform ◽  
2010 ◽  
Vol 23 (12) ◽  
pp. no-no
Author(s):  
M. E. BOS ◽  
W. D. WULFF ◽  
R. A. MILLER ◽  
S. CHAMBERLIN ◽  
T. A. BRANDVOLD

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