The structure of phenol-Ar(n) (n=1,2) clusters in their S(0) and S(1) states.
The structure of phenol-Ar(n) (n=1,2) clusters in their S(0) and S(1) states.
复制标题
S(0) 和 S(1) 态的苯酚-Ar(n) (n=1,2) 簇的结构。
DOI：
10.1063/1.3149780
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发表时间：
2009
期刊：
影响因子：
--
通讯作者：
M. Schmitt
中科院分区：
文献类型：
--
作者：
I. Kalkman;C. Brand;Thi Bao Chau Vu;W. Meerts;Y. Svartsov;O. Dopfer;X. Tong;K. Müller;S. Grimme;M. Schmitt
用S（1）<-S（0）跃迁的旋转分辨电子光谱测定了苯酚与一个和两个氩原子的货车范德华键合配合物的结构。实验确定的结构参数进行了比较，量子化学计算的结果，能够正确地描述在集群中的色散相互作用。结果表明，两种配合物均具有π键构型，其中酚-Ar（2）配合物具有对称的（1 mid R：1）构型.氩原子到n=1和n=2团簇电子基态芳香平面的距离分别为353和355 pm。共振增强多光子电离光谱被用来测量分子间的振动频率在S（1）状态和Franck-Condon模拟进行确认苯酚-Ar（2）团簇的结构。发现这些与（1 mid R：1）构型非常一致。
The structures of the van der Waals bonded complexes of phenol with one and two argon atoms have been determined using rotationally resolved electronic spectroscopy of the S(1)<--S(0) transition. The experimentally determined structural parameters were compared to the results of quantum chemical calculations that are capable of properly describing dispersive interactions in the clusters. It was found that both complexes have pi-bound configurations, with the phenol-Ar(2) complex adopting a symmetric (1mid R:1) structure. The distances of the argon atoms to the aromatic plane in the electronic ground state of the n=1 and n=2 clusters are 353 and 355 pm, respectively. Resonance-enhanced multiphoton ionization spectroscopy was used to measure intermolecular vibrational frequencies in the S(1) state and Franck-Condon simulations were performed to confirm the structure of the phenol-Ar(2) cluster. These were found to be in excellent agreement with the (1mid R:1) configuration.