Calculated Energies , Reaction Paths and Transition States of C - H Bond Cleavage in the Aromatic Molecules

2013 ◽  
Vol 8 (4) ◽  
pp. 213-224 ◽  
Author(s):  
Muthana Shanshal ◽  
Mustafa M. Muala ◽  
Muntadhar A. Alyassiri
Keyword(s):  
Bond Cleavage ◽  
Transition States ◽  
Reaction Paths ◽  
Aromatic Molecules

scholarly journals Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules

2016 ◽  
Vol 7 (2) ◽  
pp. 166-175 ◽  
Author(s):  
Muthana Abduljabbar Shanshal ◽  
Muntadhar Abdulbary Al-Yassiri ◽  
Qhatan Adnan Yusof
Keyword(s):  
Bond Cleavage ◽  
Transition States ◽  
Reaction Paths

Mechanistic insights into a non-heme 2-oxoglutarate-dependent ethylene-forming enzyme: selectivity of ethylene-formation versusl-Arg hydroxylation

2019 ◽  
Vol 21 (19) ◽  
pp. 9957-9968 ◽  
Author(s):  
Junqin Xue ◽  
Jiarui Lu ◽  
Wenzhen Lai
Keyword(s):  
Bond Cleavage ◽  
Transition States ◽  
Ethylene Formation ◽  
Enzyme Selectivity

QM/MM calculations for a non-heme 2-oxoglutarate-dependent ethylene-forming enzyme reveal that the selectivity of ethylene formation versus succinate formation is determined by the relative energies of transition states for the competing CO2 insertion and O–O bond cleavage of the FeII-peroxysuccinate species.

scholarly journals Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 2. Reaction Paths and Transition States

2007 ◽  
Vol 111 (8) ◽  
pp. 1475-1486 ◽  
Author(s):  
Yingbin Ge ◽  
Mark S. Gordon ◽  
Francine Battaglia ◽  
Rodney O. Fox
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Transition States ◽  
Phase 2 ◽  
Reaction Paths

Using swarm intelligence for finding transition states and reaction paths

2011 ◽  
Vol 135 (10) ◽  
pp. 104117 ◽  
Author(s):  
René Fournier ◽  
Satya Bulusu ◽  
Stephen Chen ◽  
Jamie Tung
Keyword(s):  
Swarm Intelligence ◽  
Transition States ◽  
Reaction Paths

Understanding the transition states of phosphodiester bond cleavage: Insights from heavy atom isotope effects

Biopolymers ◽  
2003 ◽  
Vol 73 (1) ◽  
pp. 110-129 ◽  
Author(s):  
Adam G. Cassano ◽  
Vernon E. Anderson ◽  
Michael E. Harris
Keyword(s):  
Bond Cleavage ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Transition States ◽  
Phosphodiester Bond

scholarly journals Quantitative study of the pyrolysis of levoglucosan to generate small molecular gases

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18791-18802 ◽  
Author(s):  
Shuai Guo ◽  
Honglin Liang ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Baizhong Sun
Keyword(s):  
Quantitative Study ◽  
Transition States ◽  
Reaction Paths ◽  
Molecular Gases

In this paper, we studied 23 possible reaction paths for levoglucosan pyrolysis to generate small molecular gases and 51 compounds (including reactants, intermediates, and products), and quantified the 47 transition states involved in the pathway.

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