Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface
The mechanism of S+O4 (D2h) reaction has been investigated at the B3LYP/6-311+G(3df) and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h) reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of...
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Wiley
2014-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2014/912391 |
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| author | Ashraf Khademzadeh Morteza Vahedpour Fereshte Karami |
| author_facet | Ashraf Khademzadeh Morteza Vahedpour Fereshte Karami |
| author_sort | Ashraf Khademzadeh |
| collection | DOAJ |
| description | The mechanism of S+O4 (D2h) reaction has been investigated at the B3LYP/6-311+G(3df) and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h) reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h) atmospheric reactions. |
| format | Article |
| id | doaj-art-1c3fe7ab3a4d4620942f96606189c152 |
| institution | Kabale University |
| issn | 2356-6140 1537-744X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-1c3fe7ab3a4d4620942f96606189c1522025-02-03T01:03:30ZengWileyThe Scientific World Journal2356-61401537-744X2014-01-01201410.1155/2014/912391912391Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy SurfaceAshraf Khademzadeh0Morteza Vahedpour1Fereshte Karami2Chemistry Department, University of Zanjan, Zanjan 45371-38791, IranChemistry Department, University of Zanjan, Zanjan 45371-38791, IranChemistry Department, University of Zanjan, Zanjan 45371-38791, IranThe mechanism of S+O4 (D2h) reaction has been investigated at the B3LYP/6-311+G(3df) and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h) reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h) atmospheric reactions.http://dx.doi.org/10.1155/2014/912391 |
| spellingShingle | Ashraf Khademzadeh Morteza Vahedpour Fereshte Karami Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface The Scientific World Journal |
| title | Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface |
| title_full | Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface |
| title_fullStr | Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface |
| title_full_unstemmed | Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface |
| title_short | Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface |
| title_sort | prediction of tetraoxygen reaction mechanism with sulfur atom on the singlet potential energy surface |
| url | http://dx.doi.org/10.1155/2014/912391 |
| work_keys_str_mv | AT ashrafkhademzadeh predictionoftetraoxygenreactionmechanismwithsulfuratomonthesingletpotentialenergysurface AT mortezavahedpour predictionoftetraoxygenreactionmechanismwithsulfuratomonthesingletpotentialenergysurface AT fereshtekarami predictionoftetraoxygenreactionmechanismwithsulfuratomonthesingletpotentialenergysurface |