Tonghua Teacher College

Kuaidamao, China

Tonghua Teacher College

Kuaidamao, China
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Pan Y.-R.,Northeast Normal University | Pan Y.-R.,Tonghua Teacher College | Tang Y.-Z.,University of Oslo | Sun J.-Y.,Northeast Normal University | And 2 more authors.
International Journal of Quantum Chemistry | Year: 2011

A detailed investigation has been performed at the QCISD(T)/6-311++G(d,p)// B3LYP/6-311+G(d,p) level for the reaction of NCO with C 2H 5 by constructing singlet and triplet potential energy surfaces (PES). The results show that the title reaction is more favorable on the singlet PES than on the triplet PES. On the singlet PES, the initial addition processes are barrierless and release lots of energy. The dominant channel occurs via the fragmentations of the initial adduct C 2H 5NCO and C 2H 5OCN to form C 2H 4 + HNCO and HOCN, respectively. With higher barrier heights, other products such as CH 4 + HNC + CO, CH 3CHNH + CO, CH 3CH + HNCO, and CH 3CN + H 2 + CO are less competitive. On the triplet PES, the entrance reactions surpass significant barriers; therefore, it could be negligible at the normal atmospheric condition. However, the most feasible channel on the triplet PES is the direct hydrogen abstraction channel to form CH 2CH 2 + HNCO. © 2010 Wiley Periodicals, Inc.


Pan Y.,Tonghua Teacher College | Tang Y.,University of Oslo | Wang R.,Northeast Normal University
Journal of Fluorine Chemistry | Year: 2011

The potential energy surface for the reaction of CF3S with CO is calculated at the G4//B3LYP/6-311++G(d,p) level of theory. The results show that F-abstraction and addition-elimination mechanisms are involved, and the latter one is dominant thermodynamically and kinetically. The dominant channel is the reactant addition to form CF3SCO, and then decomposes to CF3 + OCS. While the direct F-abstraction channel and CF 3SCO isomerization channel are not significant for the title reaction due to higher barriers involved. The comparisons among four reactions of CX3Y + CO (X = H, F; and Y = O, S) are made to imply the similar and different properties and reactivities of the same family elements and the F- and S-substituted derivatives. © 2010 Elsevier B.V. All rights reserved.


Pan Y.,Tonghua Teacher College | Wang R.,Northeast Normal University
Chemical Physics | Year: 2010

The mechanisms for the reaction of CF3O2 with atomic hydrogen were studied with ab initio and DFT methods. The results reveal that the reaction could take place on the singlet and triplet potential energy surfaces (PES). For the singlet PES, addition/elimination and substitution mechanisms are determined, and the former one is dominant. The most favorable channel involves the association of CF3O2 with H atom to form CF3O2H (IM1) via a barrierless process, and then the O-O bond dissociates to give out CF3O + OH. The secondary product might be CF3OH + O, formed from the O-O bond cleavage in the initial adduct CF3O(H)O (IM2). Other products such as CF3 + O2H, HF + CF2O2 and O2 + CHF3 are of no importances because of higher barriers. On the triplet PES, only substitution mechanism is located. With higher barriers involving, the channels on the triplet PES could be negligible compared with the channels on the singlet PES. © 2009 Elsevier B.V. All rights reserved.


Pan Y.,Tonghua Teacher College | Wang R.,Northeast Normal University
Journal of Theoretical and Computational Chemistry | Year: 2011

The CH 3OH with NH( 3Σ -) and NH 2( 2B 1) reactions are key processes in methanol combustion. Optimized geometries and frequencies have been computed at UMP2 and UB3lYP levels. Energy values are improved using UQCISD(T), G3MP2, and BMC-CCSD methods using UMP2/6-311+G(d,p) optimized structures. For the two reactions, hydrogen abstraction and S N2 substitution mechanisms have been investigated. Due to high barriers, the S N2 substitution pathways play negligible roles. Methyl hydrogen abstraction channels are preferred to that of hydroxyl hydrogen, and the final products of NH 3 with CH 2OH are major. © 2011 World Scientific Publishing Company.


Pan Y.,Tonghua Teacher College | Tang Y.,Northeast Normal University | Wang R.,Northeast Normal University
Computational and Theoretical Chemistry | Year: 2011

The mechanisms for the reaction of CH 2NH with atomic oxygen on the triplet PES were studied in details using ab initio and DFT methods. All stationary points involved in the title reaction were optimized at the B3LYP, PW1PW91 and MP2 methods conjunct with the 6-311++G(d,p) and aug-cc-pVDZ basis set, and more accurate energies were calculated with the G4 method. The results reveal that the addition/elimination and direct hydrogen abstraction mechanisms were determined, and the former one is more feasible. The most favorable channel involves the association of CH 2NH with O atom to form OCH 2NH (IM1) via a low barrier, which converses to another OCH 3NH (IM1') by internal rotation, and finally the N-C bond dissociates to give out CH 2O + NH via another low barrier. The direct hydrogen abstraction channels are less favorable compared with the addition/elimination channel stated above. However, they are of some important at high temperature condition such as combustion. For completeness, the mechanisms on the singlet PES was revealed as well. © 2011 Elsevier B.V.

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