Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study
The formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap between the LUMO and HOMO and consequently fa...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2015/937474 |
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| author | Weifeng Wu Shuai Yuan Jiajie She Yusheng Dou Roland E. Allen |
| author_facet | Weifeng Wu Shuai Yuan Jiajie She Yusheng Dou Roland E. Allen |
| author_sort | Weifeng Wu |
| collection | DOAJ |
| description | The formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule. This is different from the case of two stacked adenines, where the formation of a covalent bond alters the nonadiabatic deactivation mechanism in two opposite ways. It lowers the energy gap and consequently leads to the coupling between the HOMO and LUMO levels, thus enhancing the deactivation of the electronically excited molecule. On the other hand, it leads to restriction of the deformation vibration of the pyrimidine in the excited molecule, because of a steric effect, and this delays the deactivation process of the excited adenine molecule with return to the electronic ground state. |
| format | Article |
| id | doaj-art-55051be43fb24a228658d19a7223e9b6 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-55051be43fb24a228658d19a7223e9b62025-02-03T07:26:19ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2015-01-01201510.1155/2015/937474937474Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation StudyWeifeng Wu0Shuai Yuan1Jiajie She2Yusheng Dou3Roland E. Allen4Institute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing, 400065, ChinaInstitute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing, 400065, ChinaInstitute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing, 400065, ChinaDepartment of Physical Sciences, Nicholls State University, P.O. Box 2022, Thibodaux, LA 70310, USADepartment of Physics and Astronomy, Texas A&M University, College Station, TX 77843-4242, USAThe formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule. This is different from the case of two stacked adenines, where the formation of a covalent bond alters the nonadiabatic deactivation mechanism in two opposite ways. It lowers the energy gap and consequently leads to the coupling between the HOMO and LUMO levels, thus enhancing the deactivation of the electronically excited molecule. On the other hand, it leads to restriction of the deformation vibration of the pyrimidine in the excited molecule, because of a steric effect, and this delays the deactivation process of the excited adenine molecule with return to the electronic ground state.http://dx.doi.org/10.1155/2015/937474 |
| spellingShingle | Weifeng Wu Shuai Yuan Jiajie She Yusheng Dou Roland E. Allen Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study International Journal of Photoenergy |
| title | Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study |
| title_full | Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study |
| title_fullStr | Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study |
| title_full_unstemmed | Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study |
| title_short | Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study |
| title_sort | bonded excimer in stacked cytosines a semiclassical simulation study |
| url | http://dx.doi.org/10.1155/2015/937474 |
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