DFT Study on Alkyl- and Haloborylene Complexes of Manganese and Rhenium: Structure and Bonding Energy Analysis in [(η5-C5H5)(CO)2M(BR)] and [(η5-C5H5)(CO)2M(BX)] (M = Mn, Re; R = Me, Et, iPr, tBu; X = F, Cl, Br, I)

2011 ◽  
Vol 2011 (13) ◽  
pp. 2045-2056 ◽  
Author(s):  
Krishna K. Pandey ◽  
Holger Braunschweig ◽  
Rian D. Dewhurst
Keyword(s):  
Energy Analysis ◽  
Bonding Energy ◽  
Dft Study ◽  
Structure And Bonding

scholarly journals Theoretical Prediction for Synthetic Realization: Pyramidal Systems ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2): A DFT Study

2019 ◽  
Vol 2019 ◽  
pp. 1-6
Author(s):  
Olga A. Gapurenko ◽  
Vladimir Ya. Lee ◽  
Ruslan M. Minyaev ◽  
Vladimir I. Minkin
Keyword(s):  
Theoretical Prediction ◽  
Dft Calculations ◽  
Dft Study ◽  
Group 13 ◽  
Structure And Bonding ◽  
Hybrid Group

Structure and bonding of hybrid group 13/14 pyramidal molecules ClE[E′4R4] (E = B–Ga, E′ = C–Ge, R = SiMe3, SiMetBu2) were studied by DFT calculations. Six pyramidal structures are suggested for their potential synthetic realization.

A DFT study of cyclopropane adsorption on Pt(111). Electronic structure and bonding

2014 ◽  
Vol 303 ◽  
pp. 324-330 ◽  
Author(s):  
E. Germán ◽  
I. López-Corral ◽  
S. Pirillo ◽  
A. Juan ◽  
G. Brizuela
Keyword(s):  
Electronic Structure ◽  
Dft Study ◽  
Structure And Bonding
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