ChemInform Abstract: Enzyme Action: The Delineation of Novel Strategies Based on Reaction Mechanisms and Transition States

ChemInform ◽  
2010 ◽  
Vol 23 (43) ◽  
pp. no-no
Author(s):  
D. RANGANATHAN ◽  
F. FAROOQUI ◽  
R. RATHI ◽  
S. SAINI ◽  
N. VAISH ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Transition States ◽  
Enzyme Action

Enzyme action: The delineation of novel strategies based on reaction mechanisms and transition states

1992 ◽  
Vol 64 (8) ◽  
pp. 1147-1151 ◽  
Author(s):  
D. Ranganathan ◽  
F. Farooqui ◽  
R. Rathi ◽  
S. Saini ◽  
N. Vaish ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Transition States ◽  
Enzyme Action

ChemInform Abstract: Enzyme Action: The Delineation of Novel Strategies Based on Reaction Mechanisms and Transition States

ChemInform ◽  
2010 ◽  
Vol 24 (13) ◽  
pp. no-no
Author(s):  
D. RANGANATHAN ◽  
F. FAROOQUI ◽  
R. RATHI ◽  
S. SAINI ◽  
N. VAISH ◽  
...  
Keyword(s):  
Reaction Mechanisms ◽  
Transition States ◽  
Enzyme Action

Theoretical Study of the Mechanism of the 1CBr2 + 3O2 Reaction

2011 ◽  
Vol 356-360 ◽  
pp. 31-34
Author(s):  
Cong Yun Shi ◽  
Jiao Zhang ◽  
Xing Zhong Liu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Theoretical Study ◽  
Transition States ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Singlet Potential Energy Surface

A detailed theoretical study was done in order to clarify the reaction mechanisms of the singlet dibromocarbene (1CBr2) with3O2on the singlet potential energy surface (PES). All the geometries of reactants, intermediates, transition states and products were obtained at the B3LYP/6-311++G(d,p) level. Intrinsic reaction coordinate (IRC) calculations at the same level were carried out to confirm the connections between transition states and intermediates. It is found that the initial adduct Br2COO (Cs) is formed via a barrierless association in the1CBr2+3O2reaction, and then some isomerizations and breakages of bonds take place, generating P1(BrCO + BrO), P2(CO + Br2O), P3(CO2+ Br2) and P4(CO2+ 2Br). P3(CO2+ Br2) is the most competitive channel kinetically and thermodynamically. P4(CO2+ 2Br) is the least favorable one kinetically.

REACTION MECHANISM OF THE CCN RADICAL WITH NITROGEN DIOXIDE

2007 ◽  
Vol 06 (04) ◽  
pp. 661-674 ◽  
Author(s):  
LIN JIN ◽  
YI-HONG DING ◽  
JIAN WANG
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Nitrogen Dioxide ◽  
Reaction Mechanisms ◽  
Low Temperatures ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

The complex singlet and triplet potential energy surfaces (PESs) of the [ C 2 N 2 O 2] system are performed at the B3LYP and Gaussian-3//B3LYP levels in order to investigate the possibility of the carbyne radical CCN in removal of nitrogen dioxide. Thirty minimum isomers and 36 transition states are located. Starting from the very energy-rich reactant R CCN + NO 2, the terminal C -attack adduct NCCN ( O ) O (singlet at -48.6 and triplet at -48.1 kcal/mol) is first formed on both singlet and triplet PESs. Subsequently, the singlet NCCN ( O ) O takes an O -transfer to form the intermediate singlet cis- NCC ( O ) NO (-120.1), which can lead to the fragments NCCO + NO (-94.4) without barrier. The simpler evolution of the triplet NCCN ( O ) O is the direct N – O rupture to form the final fragmentation NCCNO + 3 O (-31.0). However, the lower lying products 3 NCNO + CO (-103.3) and NCNCO + 3 O (-86.5) are kinetically much less competitive. All the involved transition states for the generation of NCCO + NO and NCCNO + 3 O lie much lower than the reactants, and it indicates that this reaction can proceed effectively even at low temperatures. We expect that the reaction CCN + NO 2 can play a role in both combustion and interstellar processes. Comparison is made between the CCN + NO 2 and CH + NO 2 reaction mechanisms.

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