Hoffmann L J H, Marquardt S, Gemechu A S, Baumgärtel H
Institute of Chemistry, Department of Physical and Theoretical Chemistry, Free University Berlin.
Phys Chem Chem Phys. 2006 May 28;8(20):2360-77. doi: 10.1039/b600438p. Epub 2006 Apr 7.
The REMPI spectra of anisole-h8, anisole-d3 and anisole-d8 have been measured. The assignment of the fundamental vibrations of anisole in the S(1) state is supported by quantum chemical model calculations, the isotopic shifts, the comparison with the frequencies of corresponding vibrations in other monosubstituted benzenes, especially phenol, and the overtones, combinations and progressions observed in the spectrum of anisole-h8. The frequencies of the 42 fundamental vibrations of anisole in the S(1) state are evaluated and compared with the frequencies of the corresponding vibrations in the electronic ground state. Some assignments given earlier in the literature have been revised.
已测量了八氘代苯甲醚、三氘代苯甲醚和全氘代苯甲醚的共振增强多光子电离（REMPI）光谱。S(1)态苯甲醚基本振动的归属得到了量子化学模型计算、同位素位移、与其他单取代苯（尤其是苯酚）中相应振动频率的比较以及在八氘代苯甲醚光谱中观察到的泛音、组合和级联的支持。评估了S(1)态苯甲醚42种基本振动的频率，并与电子基态中相应振动的频率进行了比较。文献中先前给出的一些归属已被修订。
