Mechanism of the Acid-Catalyzed Si−O Bond Cleavage in Siloxanes and Siloxanols. A Theoretical Study

2002 ◽  
Vol 21 (11) ◽  
pp. 2165-2175 ◽  
Author(s):  
Marek Cypryk ◽  
Yitzhak Apeloig
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Acid Catalyzed

Acid-Catalyzed Versus Thermally Induced C1–C1′ Bond Cleavage in 1,1′-Bi-2-naphthol: An Experimental and Theoretical Study

2019 ◽  
Vol 84 (11) ◽  
pp. 7238-7243 ◽  
Author(s):  
Alexander M. Genaev ◽  
Lyudmila N. Shchegoleva ◽  
George E. Salnikov ◽  
Andrey V. Shernyukov ◽  
Leonid A. Shundrin ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Thermally Induced ◽  
Acid Catalyzed

Synthetic and Mechanistic Aspects of Acid-Catalyzed Disproportionation of Dialkyl Diarylmethyl Ethers: A Combined Experimental and Theoretical Study

2009 ◽  
Vol 2009 (25) ◽  
pp. 4346-4351 ◽  
Author(s):  
Margherita Barbero ◽  
Stefano Bazzi ◽  
Silvano Cadamuro ◽  
Stefano Dughera ◽  
Giovanni Ghigo
Keyword(s):  
Theoretical Study ◽  
Acid Catalyzed

Theoretical study of the mechanism for the sequential N–O and N–N bond cleavage within N2O adducts of N-heterocyclic carbenes by a vanadium(iii) complex

2016 ◽  
Vol 45 (3) ◽  
pp. 1047-1054 ◽  
Author(s):  
Robert Robinson ◽  
Miranda F. Shaw ◽  
Robert Stranger ◽  
Brian F. Yates
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Heterocyclic Carbenes

The addition of N-heterocyclic carbene (NHC) increases the activity of N2O towards cleavage of both the N–O and N–N bonds.

scholarly journals Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

2017 ◽  
Vol 231 (9) ◽  
Author(s):  
Daniel Nurkowski ◽  
Ahren W. Jasper ◽  
Jethro Akroyd ◽  
Markus Kraft
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Cleavage Reaction ◽  
Bond Cleavage Reaction ◽  
Kinetics Of

AbstractIn this work the kinetics of the TiCl

scholarly journals An Isolable Mononuclear Palladium(I) Amido Complex

2021 ◽  
Author(s):  
jian Liu ◽  
Melissa Bollmeyer ◽  
Yujeong Kim ◽  
Dengmengfei Xiao ◽  
Samantha N. Macmillan ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Primary Amines ◽  
Dispersion Force ◽  
Paramagnetic Resonance ◽  
X Ray ◽  
X Ray Crystallography ◽  
Pauli Repulsion ◽  
Catalyzed Reactions ◽  
Electron Paramagnetic

Mononuclear Pd(I) species are putative intermediates in Pd-catalyzed reactions, but our knowledge about them is limited due to difficulties in accessing them. Herein, we report the isolation of a Pd(I) amido complex, [(BINAP)Pd(NHArTrip )] (BINAP = 2,2′- bis(diphenylphosphino)-1,1′-binaphthalene, ArTrip = 2,6-bis(2’,4’,6’-triisopropylphenyl)phenyl), from the reaction of (BINAP)PdCl2 with LiNHArTrip. This Pd(I) amido species has been characterized by X-ray crystallography, electron paramagnetic resonance, and multi-edge Pd Xray absorption spectroscopy. Theoretical study revealed that, while the 3-electron-2-center π interaction between Pd and N in the Pd(I) complex imposes severe Pauli repulsion in its Pd–N bond, pronounced attractive inter-ligand dispersion force aids its stabilization. In accord with its electronic features, reactions of homolytic Pd–N bond cleavage and deprotonation of primary amines are observed on the Pd(I) amido complex.

Bond cleavage in acid-catalyzed hydrolysis of vinyl phosphates

1972 ◽  
Vol 94 (10) ◽  
pp. 3676-3677 ◽  
Author(s):  
Edward P. Lyznicki ◽  
Thomas T. Tidwell
Keyword(s):  
Bond Cleavage ◽  
Acid Catalyzed ◽  
Hydrolysis Of

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.

scholarly journals Theoretical kinetic study of the formic acid catalyzed Criegee intermediate isomerization: multistructural anharmonicity and atmospheric implications

2018 ◽  
Vol 20 (16) ◽  
pp. 10806-10814 ◽  
Author(s):  
M. Monge-Palacios ◽  
Matti P. Rissanen ◽  
Zhandong Wang ◽  
S. Mani Sarathy
Keyword(s):  
Carbon Atom ◽  
Formic Acid ◽  
Kinetic Study ◽  
Theoretical Study ◽  
Isomerization Reaction ◽  
Hydrogen Shift ◽  
Acid Catalyzed ◽  
Double Hydrogen

We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI + HCOOH → VHP + HCOOH.

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