UPMC Université Paris 06, UMR 7075, Laboratoire de Dynamique, Interactions et Réactivité (LADIR), Paris, France.
J Phys Chem A. 2011 Mar 31;115(12):2523-32. doi: 10.1021/jp111507z. Epub 2011 Mar 7.
A series of hydrogen bonded complexes involving oxirane and water molecules have been studied. In this paper we report on the vibrational study of the oxirane-water complex (CH(2))(2)O-H(2)O. Neon matrix experiments and ab initio anharmonic vibrational calculations have been performed, providing a consistent set of vibrational frequencies and anharmonic coupling constants. The implementation of a new large flow supersonic jet coupled to the Bruker IFS 125 HR spectrometer at the infrared AILES beamline of the French synchrotron SOLEIL (Jet-AILES) enabled us to record first jet-cooled Fourier transform infrared spectra of oxirane-water complexes at different resolutions down to 0.2 cm(-1). Rovibrational parameters and a lower bound of the predissociation lifetime of 25 ps for the v(OH)(b) = 1 state have been derived from the rovibrational analysis of the ν(OH)(b) band contour recorded at respective rotational temperatures of 12 K (Jet-AILES) and 35 K (LADIR jet).
已研究了一系列涉及环氧乙烷和水分子的氢键复合物。在本文中，我们报告了环氧乙烷-水复合物（CH(2))(2)O-H(2)O 的振动研究。进行了氖基质实验和从头算非谐振动计算，提供了一组一致的振动频率和非谐耦合常数。在法国同步加速器 SOLEIL 的红外 AILES 光束线上，将新的大型流动超音速喷射器与 Bruker IFS 125 HR 光谱仪相结合（Jet-AILES），使我们能够以低至 0.2 cm(-1)的分辨率记录不同分辨率的环氧乙烷-水复合物的首次喷射冷却傅里叶变换红外光谱。从在各自的旋转温度为 12 K（Jet-AILES）和 35 K（LADIR 喷射器）下记录的 ν(OH)(b)带轮廓的 rovibrational 分析中，得出了 v(OH)(b) = 1 态的 rovibrational 参数和预解离寿命的下限为 25 ps。
