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首页> 外文期刊>Chemistry: A European journal >Interactions Between Organic Molecules and Water:Rotational Spectrum of the 1:1 Oxetane-Water complex
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Interactions Between Organic Molecules and Water:Rotational Spectrum of the 1:1 Oxetane-Water complex

机译：有机分子与水的相互作用：1：1氧杂环丁烷-水配合物的旋转光谱

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摘要

The 1:1 molecular complex between oxetane and water has been investigated by using free-jet millimeter-wave spectroscopy.The rotational spectra of five isotopomers (with H_2O,D_2O,DOH,HOD and H_2 ~(18)O) have been assigned.Partial r_o and r_s structures of the complex have been derived.The water moiety lies in the plane of symmetry of oxetane,with the "free" hydrogen E with respect to the ring.The oxetane ring appears to be slightly nonplanar,with the C_(beta) carbon tilted on the opposite side of the water unity.The three atoms involved in the hydrogen bond adopt a linear arrangement with an O_(ring)…H distance of about 1.86 A,and the angle between the COC bisector and the O_(ring)…H bond being approx=106 deg C.Additionally,quantum-chemical calculations for the complex were performed and were found to be in agreement with the experimental results.
机译：用自由射流毫米波光谱法研究了氧杂环丁烷与水之间的1：1分子配合物，并指定了5种同位异构体（H_2O，D_2O，DOH，HOD和H_2〜（18）O）的旋转光谱。推导了该配合物的部分r_o和r_s结构。水部分位于氧杂环丁烷的对称平面上，相对于该环具有“游离”氢E。氧杂环丁烷环似乎略微不平坦，C_（氢键中的三个原子呈线性排列，其O_（ring）…H距离约为1.86 A，COC平分线与O_（环）…H键约为= 106℃。此外，对该配合物进行了量子化学计算，发现与实验结果相符。

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