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Au（I）电荷转移配合物光谱性质的从头算研究
  • ISSN号：0251-0790
  • 期刊名称：《高等学校化学学报》
  • 时间：0
  • 分类：O641[理学—物理化学;理学—化学]
  • 作者机构：[1]黑龙江大学化学化工与材料学院,哈尔滨150080, [2]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023
  • 相关基金：国家自然科学基金（批准号：20573042,20671032）,黑龙江省自然科学基金（批准号：B200601）和黑龙江大学杰出青年基金（2007）资助.
作者： 潘清江[1], 周欣[2], 张红星[2], 付宏刚[1]
关键词： Au(I)配合物, 电荷转移, 激发态, 从头计算, Au（ I ） complexes , Charge transfer, Excited state , Ab initio calculations
中文摘要：

过渡金属电荷转移配合物的电荷分离是光能转化为电能的光物理过程，与配合物的电子结构密切相关．采用从头算方法探索了双核Au（I）配合物，cis-[Au2（SHCH2PH2）2]^2＋（1），cis-[Au2（SHCH2S）2]（2）和cis-[Au2（PH2CH2S）2]（3）的电荷转移性质．采用MP2计算得到基态的Au（I）-Au（I）距离分别为0．2972，0．2888和0．2903nm，表明Au（I）之间存在弱吸引作用；电子激发使得配合物2和3的金属间的距离缩短了约0．016nm，而配合物1仅增长了0．002nm．CIS方法预测配合物1～3的^3A激发态分别产生383．463和422nm最低能发射，具有金属中心（Metal-centered，MC）跃迁和分子内电荷转移（Intrarnolecular Charge Transfer，ICT）的混合性质．

英文摘要：

The process of charge separation of transition metal charge-transfer complexes involves the conversion of photo-energy into electrical energy, closely related to their electronic structures. We explored the charge-transfer properties of binuclear Au（I） complexes, c/s-[Au2（SHCH2PH2）2]^2＋（1）, c/s- [ Au2 （ SHCH2 S）2 ] （2） and c/s- [ Au2 （ PH2 CH2 S）2 ] （ 3 ）, using ab initio methods. Their Au （ I ） -Au （ I ） distances in the ground states at the MP2 level are 0.2972, 0.2888 and 0.2903 nm, respectively, indicating the weak attraction between the two Au atoms. Upon excitation, those of complexes 2 and 3 are shortened by ca. 0. 016 nm whereas that of complex 1 only elongates ca. 0.002 nm. CIS calculations predict that the triplet excited states of complexes 1-3 give rise to 383,463 and 422 nm lowest-energy emissions, respectively. These emissions are attributable to the metal-centered （MC） transition mixed with the intramolecular charge transfer （ICT）, which significantly differs from the cases in the previous studied on [ Au2 （ SHCH2 SH）2 ]^2 ＋, trans- [ Au2 （ SHCH2 PH2 ）2 ]^2 ＋ and [ Au2 （ PH2 CH2 PH2 ）2 ]^2 ＋

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期刊信息
  • 《高等学校化学学报》
  • 北大核心期刊（2011版）
  • 主管单位:中华人民共和国教育部
  • 主办单位:吉林大学 南开大学
  • 主编：周其凤
  • 地址：吉林大学南胡校区
  • 邮编：130012
  • 邮箱：cjcu@jlu.edu.cn
  • 电话：0431-88499216
  • 国际标准刊号：ISSN：0251-0790
  • 国内统一刊号：ISSN：22-1131/O6
  • 邮发代号:12-40
  • 获奖情况:
  • 首届及第二届国家期刊奖,连续两届“百种中国杰出学术期刊”,中国期刊方阵“双高”期刊
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国工程索引,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:50676