An intramolecular ortho-assisted activation of the silicon–hydrogen bond in arylsilanes: an experimental and theoretical study

2018 ◽  
Vol 47 (11) ◽  
pp. 3705-3716 ◽  
Author(s):  
Krzysztof Durka ◽  
Mateusz Urban ◽  
Maja Czub ◽  
Marek Dąbrowski ◽  
Patryk Tomaszewski ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Functional Groups ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Boron Carbon ◽  
Intramolecular Activation

An intramolecular activation of the Si–H bond in arylsilanes by selected ortho-assisting functional groups based on boron, carbon and phosphorus was investigated experimentally and by means of theoretical calculations.

A Theoretical Study of Correlation between Hydrogen-Bond Stability andJ-Coupling through a Hydrogen Bond

2003 ◽  
Vol 86 (10) ◽  
pp. 3265-3273 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Chojiro Kojima ◽  
Kazunari Taira ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Bond Stability

scholarly journals Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

2002 ◽  
Vol 2 ◽  
pp. 455-460 ◽  
Author(s):  
N.L. Jorge ◽  
L.C.A. Leiva ◽  
M.G. Castellanos ◽  
M.E. Gomez Vara ◽  
L.F.R. Cafferata ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Enthalpy Of Formation ◽  
Vapor Phase ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Sublimation Enthalpy ◽  
Combustion Heat ◽  
Different Temperatures ◽  
The Enthalpy Of Formation

We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well asab initiotechniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.

SEMICONDUCTOR BEHAVIOR OF 2, 5-AROMATIC DISUBSTITUTED PYROLLES, AN EXPERIMENTAL AND THEORETICAL STUDY

2012 ◽  
Vol 1483 ◽  
Author(s):  
L. Fomina ◽  
C. Y. León Valdivieso ◽  
G. Zaragoza Galán ◽  
M. Bizarro ◽  
I. P. Zaragoza ◽  
...  
Keyword(s):  
Thin Films ◽  
Nitrogen Atom ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Electrical Characterization ◽  
Semiconductor Behavior ◽  
Substituted Pyrroles ◽  
Nitro Benzene

ABSTRACTTheoretical calculations were performed on 2, 5-aromatic substituted pyrroles which have a nitro-benzene or a cyano-benzene link to the nitrogen atom of the pyrrol fragment. The molecules manifested interesting semiconductor behavior that was confirmed when thin films were prepared and their corresponding electrical characterization undertaken. The reason for this behavior is discussed, with reference to the electron withdrawing feature of the substituents in the benzene chain.

C–H bond cleavage occurring on a Rh(v) intermediate: a theoretical study of Rh-catalyzed arene azidation

2018 ◽  
Vol 8 (6) ◽  
pp. 1645-1651 ◽  
Author(s):  
Song Liu ◽  
Xiaotian Qi ◽  
Ling-Bo Qu ◽  
Ruopeng Bai ◽  
Yu Lan
Keyword(s):  
Theoretical Study ◽  
Theoretical Calculations ◽  
Bond Cleavage

Our theoretical calculations indicated that the oxidation of Rh(iii) to Rh(v) by PhI(OAc)OTs is a facile process. Subsequent electrophilic deprotonation was shown to occur from a Rh(v) intermediate rather than a Rh(iii) intermediate.

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