采用遗传算法的旋转分辨紫外光谱揭示4-甲基苯酚及其水团簇的结构。

The structure of 4-methylphenol and its water cluster revealed by rotationally resolved UV spectroscopy using a genetic algorithm approach.

作者信息

Myszkiewicz Grzegorz, Meerts W Leo, Ratzer Christian, Schmitt Michael

机构信息

Molecular and Biophysics Group, Institute for Molecules and Materials, Radbound University Nijmegen, P.O. Box 9010, NL-6500 GL Nijmegen, The Netherlands.

出版信息

J Chem Phys. 2005 Jul 22;123(4):044304. doi: 10.1063/1.1961615.

DOI:10.1063/1.1961615

PMID:16095355

Abstract

The structure of 4-methylphenol (p-cresol) and its binary water cluster have been elucidated by rotationally resolved laser-induced fluorescence spectroscopy. The electronic origins of the monomer and the cluster are split into four sub-bands by the internal rotation of the methyl group and of the hydroxy group in case of the monomer, and the water moiety in case of the cluster. From the rotational constants of the monomer the structure in the S1 state could be determined to be distorted quinoidally. The structure of the p-cresol-water cluster is determined to be trans linear, with a O-O hydrogen bond length of 290 pm in the electronic ground state and of 285 pm in the electronically excited state. The S1-state lifetime of p-cresol, p-cresol-d1, and the binary water cluster have been determined to be 1.6, 9.7, and 3.8 ns, respectively.

摘要

通过旋转分辨激光诱导荧光光谱法阐明了4-甲基苯酚（对甲酚）及其二元水团簇的结构。单体和团簇的电子起源在单体情况下因甲基和羟基的内旋转，在团簇情况下因水部分的内旋转而分裂为四个子带。根据单体的转动常数，可确定S1态的结构为类醌扭曲结构。对甲酚-水团簇的结构确定为反式线性结构，在电子基态下O-O氢键长度为290皮米，在电子激发态下为285皮米。已确定对甲酚、对甲酚-d1和二元水团簇的S1态寿命分别为1.6纳秒、9.7纳秒和3.8纳秒。