Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP-(H2O)(1,2) Clusters
文献类型：期刊论文
| 作者 | Wang, Rui2; Hao, Ce2; Li, Peng1; Wei, Ning-Ning2; Chen, Jingwen2; Qiu, Jieshan2 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2010-08-01 |
| 卷号 | 31期号:11页码:2157-2163 |
| 关键词 | excited state hydiogen-bonding dynamics TDDFT electronic spectra infrarcd spectra |
| 英文摘要 | the time-dependent density functional theory (tddft) method has been carried out to investigate the excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4ap) in hydrogen-donating water solvent the infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited state have been calculated using the tddft method we have demonstrated that the intermolecular hydrogen bond c= o h-o and n-h o-h in the hydrogen-bonded 4ap-(h2o)(2) trimer are significantly strengthened in the electronically excited state by theoretically monitoring the changes of the bond lengths of hydrogen bonds and hydrogen-bonding groups in different electronic states the hydrogen bonds strengthening in the electronically excited state are confirmed because the calculated stretching vibrational modes of the hydrogen bonding c=o, amino n-h, and h-o groups are markedly red-shifted upon photoexcitation the calculated results are consistent with the mechanism of the hydrogen bond strengthening in the electronically excited state, while contrast with mechanism of hydrogen bond cleavage furthermore, we believe that the transient hydrogen bond strengthening behavior in electroniclly excited state of chromophores in hydrogen-donating solvents exists in many other systems in solution (c) 2010 wiley periodicals. inc. j comput chem 31 2157-2163. 2010 |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | intramolecular charge-transfer ; ultrafast vibrational dynamics ; heptamethine cyanine dye ; donor-acceptor molecules ; emission-spectra tres ; solvation dynamics ; identity approximation ; infrared-spectroscopy ; aprotic-solvents ; condensed-phase |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000279511200007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141756]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Dalian Univ Technol, State Key Lab Fine Chem, Sch Environm & Biol Sci & Technol, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Rui,Hao, Ce,Li, Peng,et al. Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP-(H2O)(1,2) Clusters[J]. journal of computational chemistry,2010,31(11):2157-2163. |
| APA | Wang, Rui,Hao, Ce,Li, Peng,Wei, Ning-Ning,Chen, Jingwen,&Qiu, Jieshan.(2010).Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP-(H2O)(1,2) Clusters.journal of computational chemistry,31(11),2157-2163. |
| MLA | Wang, Rui,et al."Time-Dependent Density Functional Theory Study on the Electronic Excited-State Hydrogen-Bonding Dynamics of 4-Aminophthalimide (4AP) in Aqueous Solution: 4AP and 4AP-(H2O)(1,2) Clusters".journal of computational chemistry 31.11(2010):2157-2163. |
入库方式： OAI收割
来源：大连化学物理研究所
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