Structure determination of the intramolecular charge transfer state in crystalline 4-(diisopropylamino)benzonitrile from picosecond X-ray diffraction.
Structure determination of the intramolecular charge transfer state in crystalline 4-(diisopropylamino)benzonitrile from picosecond X-ray diffraction.
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通过皮秒 X 射线衍射确定结晶 4-(二异丙氨基)苯甲腈分子内电荷转移状态的结构。
DOI：
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发表时间：
2004
影响因子：
15
通讯作者：
K. Zachariasse
中科院分区：
文献类型：
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作者：
S. Techert;K. Zachariasse
用时间分辨X射线衍射法测定了光激发晶体4-（二异丙基氨基）苯甲腈（DIABN）的分子结构，时间分辨为70 ps。光谱结果表明，ICT状态的寿命为3 ns的光激发后产生。根据X射线数据的结构精修（粉末衍射），二异丙基氨基相对于DIABN的苯环平面的扭转角从电子基态的14度降低到平衡ICT状态的10度。
The molecular structure of photoexcited crystalline 4-(diisopropylamino)benzonitrile (DIABN) is determined by time-resolved X-ray diffraction with a time resolution of 70 ps. Spectroscopic results suggest that an ICT state with a lifetime of 3 ns is produced after photoexcitation. According to structural refinement of the X-ray data (powder diffraction), the torsional angle of the diisopropylamino group with respect to the plane of the phenyl ring of DIABN decreases from 14 degrees in the electronic ground state to 10 degrees in the equilibrated ICT state.