Locating all transition states and studying the reaction pathways of potential energy surfaces

1999 ◽  
Vol 110 (18) ◽  
pp. 9259-9295 ◽  
Author(s):  
K. M. Westerberg ◽  
C. A. Floudas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Reaction Pathways ◽  
Energy Surfaces

MNDO Study of reaction pathways forSN2 reactions. Menschutkin reaction potential energy surfaces

1984 ◽  
Vol 5 (6) ◽  
pp. 598-605 ◽  
Author(s):  
Jimmy W. Viers ◽  
John C. Schug ◽  
Michael D. Stovall ◽  
Jeffrey I. Seeman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reaction Pathways ◽  
Reaction Potential ◽  
Energy Surfaces

Finding transition states using reduced potential-energy surfaces

2001 ◽  
Vol 105 (6) ◽  
pp. 463-472 ◽  
Author(s):  
Josep Maria Bofill ◽  
Josep Maria Anglada
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

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.

Sign in / Sign up

Export Citation Format

Share Document