Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution
文献类型：期刊论文
| 作者 | Liu, Ji-Feng |
| 刊名 | Journal of porphyrins and phthalocyanines
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 15期号:3页码:202-210 |
| ISSN号 | 1088-4246 |
| 关键词 | Chlorophyll a Solvent effect Excited states Hydrogen bonding Coordination Dynamics |
| DOI | 10.1142/s1088424611003148 |
| 通讯作者 | Liu, ji-feng(jfengliu@126.com) |
| 英文摘要 | In the present work, explicit water molecule and solvent-field effects on the absorption spectrum of chlorophyll a have been studied using time-dependent density functional theory (tddft) method. calculated results show that the one complex and two water coordinated complexes formed by concerted coordination and hydrogen-bonding interactions would be the most preferable conformations of chlorophyll a in aqueous surroundings. moreover, four obvious absorption bands are assigned by comparing the theoretically simulated absorption spectra with the experimental ones. the theoretical study shows that the explicit water molecule interactions slightly influence the first absorption band. however, the water coordination and hydrogen-bonding interactions can significantly affect the second absorption band which has a strong red-shift. the solvent-field effect due to the polarity of water on absorptions in q-bands is relatively smaller than that on absorptions in b-bands. as a consequence, our theoretical study on the absorption spectra in the 350-400 nm region presents that the absorption strength in this region was influenced by the explicit coordination and hydrogen bonding interactions from water molecules, significantly. |
| WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; CONFIGURATION-INTERACTION CALCULATIONS ; DENSITY-FUNCTIONAL THEORY ; LOWER EXCITED SINGLET ; STEREOELECTRONIC PROPERTIES ; RESONANCE RAMAN ; TRIPLET-STATES ; GAS-PHASE ; TD-DFT ; FLUORESCENCE |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | WORLD SCI PUBL CO INC |
| WOS记录号 | WOS:000290858600006 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374140 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Liu, Ji-Feng |
| 作者单位 | Chinese Acad Sci, Comp Network Informat Ctr, Supercomp Ctr, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Ji-Feng. Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution[J]. Journal of porphyrins and phthalocyanines,2011,15(3):202-210. |
| APA | Liu, Ji-Feng.(2011).Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution.Journal of porphyrins and phthalocyanines,15(3),202-210. |
| MLA | Liu, Ji-Feng."Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution".Journal of porphyrins and phthalocyanines 15.3(2011):202-210. |
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