Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole-water complex.
Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole-water complex.
复制标题
3-氰基吲哚和 3-氰基吲哚-水络合物的旋转分辨电子光谱。
DOI：
10.1039/c8cp04020f
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
M. Schmitt
中科院分区：
文献类型：
--
作者：
Michael Schneider;Marie;M. Lindic;Hilda Parsian;A. Y. Torres;L. Álvarez;W. Meerts;R. Kühnemuth;M. Schmitt
使用进化算法测量和分析了 3-氰基吲哚、3-氰基吲哚(d1) 和 3-氰基吲哚-(H2O)1 簇的原始带的旋转分辨电子光谱。对于单体，从电子斯塔克光谱中获得了基态的永久偶极矩为 5.90 D，最低激发单重态的永久偶极矩为 5.35 D。单体的跃迁偶极矩的取向为 1Lb 态。可以确定水簇中的水部分与3-氰基吲哚的NH基团反式线性结合，在电子基态下NHO氢键长度为201.9 pm。与3-氰基吲哚单体一样，3-氰基吲哚-水簇也显示出类似1Lb的激发单线态。气相中分离的 3-氰基吲哚的激发态寿命已确定为 9.8 ns，3-氰基吲哚 (d1) 的激发态寿命为 14.8 ns，而 1 : 1 水簇的激发态寿命要短得多 (3.6 ns)。已发现 3-氰基吲哚 (d1) 在 D2O 溶液中的激发态寿命小于 20 ps。
The rotationally resolved electronic spectra of the origin bands of 3-cyanoindole, 3-cyanoindole(d1), and the 3-cyanoindole-(H2O)1 cluster have been measured and analyzed using evolutionary algorithms. For the monomer, permanent dipole moments of 5.90 D for the ground state, and of 5.35 D for the lowest excited singlet state have been obtained from electronic Stark spectroscopy. The orientation of the transition dipole moment is that of an 1Lb state for the monomer. The water moiety in the water cluster could be determined to be trans-linearly bound to the NH group of 3-cyanoindole, with an NHO hydrogen bond length of 201.9 pm in the electronic ground state. Like the 3-cyanoindole monomer, the 3-cyanoindole-water cluster also shows an 1Lb-like excited singlet state. The excited state lifetime of isolate 3-cyanoindole in the gas phase has been determined to be 9.8 ns, and that of 3-cyanoindole(d1) has been found to be 14.8 ns, while that of the 1 : 1 water cluster is considerably shorter (3.6 ns). The excited state lifetime of 3-cyanoindole(d1) in D2O solution has been found to be smaller than 20 ps.
DOI：
10.1021/acs.jpcb.5b12233
发表时间：
2016-02-11
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Markiewicz BN;Mukherjee D;Troxler T;Gai F
通讯作者：
Gai F
影响因子：
2.8
作者：
Hilaire MR;Mukherjee D;Troxler T;Gai F
通讯作者：
Gai F
影响因子：
3.3
作者：
Oeltermann, Olivia;Brand, Christian;Schmitt, Michael
通讯作者：
Schmitt, Michael