Homolytic and heterolytic O–H bond cleavage in trans-resveratrol and some phenantrene analogs: A theoretical study

2014 ◽  
Vol 1037 ◽  
pp. 1-9 ◽  
Author(s):  
Ali Benayahoum ◽  
Habiba Amira-Guebailia ◽  
Omar Houache
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
In Trans

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.

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 Study of C–H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates

2018 ◽  
Vol 140 (46) ◽  
pp. 15641-15645 ◽  
Author(s):  
Elvira R. Sayfutyarova ◽  
Zachary K. Goldsmith ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Electron Transfer ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Proton Coupled Electron Transfer

Interaction in trans-2-halocyclohexanols — an infrared and theoretical study

2001 ◽  
Vol 570 (1-3) ◽  
pp. 175-180 ◽  
Author(s):  
M.P. Freitas ◽  
C.F. Tormena ◽  
R. Rittner
Keyword(s):  
Theoretical Study ◽  
In Trans

Theoretical study of NHC-catalyzed C-S bond cleavage and reconstruction reaction: Mechanism, stereoselectivity, and role of catalyst

2021 ◽  
Author(s):  
Yang Wang ◽  
Yue Liu ◽  
Kaili Gong ◽  
Han Zhang ◽  
Yu Lan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Functional Theory

A theoretical study of the mechanism of the N-heterocyclic carbene (NHC)-catalyzed C-S bond cleavage and reconstruction reaction of unsaturated thioesters was conducted using density functional theory (DFT). The origin of...

THEORETICAL STUDY ON THE MECHANISM OF THE REACTION OF Ni(d10 1S) + H2 + CO2 → NiCO + H2O

2005 ◽  
Vol 04 (02) ◽  
pp. 449-459 ◽  
Author(s):  
SONG QIN ◽  
CHANGWEI HU ◽  
HUAQING YANG
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Barrier ◽  
Energy Surface ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Rate Determining Step ◽  
Singlet Potential Energy Surface ◽  
Mechanism Of The Reaction

The detailed singlet potential energy surface (PES) of the reaction of Ni ( d 10 1 S ) + H 2 + CO 2→ NiCO + H2O is investigated at the CCSD(T) /6-311+ G(2d,2p) // B3LYP /6-311+ G(2d,2p) levels in order to explore possible reaction mechanism of CO 2 hydrogenation on Ni center. The calculation predicts that the co-interacted H 2 involved C–O bond cleavage of CO 2 molecule is prior to the dissociation of adsorbed H 2 molecule, and the entire reaction is exothermic by 297.3 kJ/mol with an energy barrier of 137.7 kJ/mol. The rate-determining step (RDS) for the overall reaction is predicted to be the insertion of Ni into the C–O bond of the CO 2 moiety.

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
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