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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structural and conformational properties and intramolecular hydrogen bonding of (methylenecyclopropyl) methanol, as studied by microwave spectroscopy and quantum chemical calculations
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Structural and conformational properties and intramolecular hydrogen bonding of (methylenecyclopropyl) methanol, as studied by microwave spectroscopy and quantum chemical calculations

机译：（甲基环丙基）甲醇的结构和构象性质以及分子内氢键，通过微波光谱法和量子化学计算研究

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摘要

The microwave spectra of ( methylenecyclopropyl) methanol (H2C=C3H3CH2OH) and one deuterated species (H2C=C3H3CH2OD) have been investigated in the 20-80 GHz spectral range. Accurate spectral measurements have been performed in the 40-80 GHz spectral interval. The spectra of two rotameric forms, denoted conformer I and conformer IX, have been assigned. Both these rotamers are stabilized by intramolecular hydrogen bonds formed between the hydrogen atom of the hydroxyl group and the pseudo-d electrons on the outside of the cyclopropyl ring, the so-called "banana bonds". The carbon-carbon bond lengths in the ring are rather different. The bonds adjacent to the methylene group (H2C=) are approximately 7 pm shorter that the carbon-carbon bond opposite to this group. It is found from relative intensity measurements of microwave transitions that conformer IX, in which the hydrogen bond is formed with the banana bonds of the long carbon- carbon bond, is 0.4( 3) kJ/mol more stable than conformer I, where the hydrogen bond is formed with the pseudo-d electrons belonging to the shortest carbon- carbon bond of the ring. The microwave study has been augmented by quantum chemical calculations at the MP2/6-311++G**, G3 and B3LYP/6-311++G** levels of theory.
机译：在20-80 GHz光谱范围内研究了（亚甲基环丙基）甲醇（H2C = C3H3CH2OH）和一种氘代物质（H2C = C3H3CH2OD）的微波光谱。在40-80 GHz频谱间隔内已执行了准确的频谱测量。已经指定了两个旋转异构体形式的光谱，分别表示为构象异构体I和构象异构体IX。这两个旋转异构体均通过在羟基丙基的氢原子和环丙基环外侧的伪d电子之间形成的分子内氢键而稳定，即所谓的“香蕉键”。环中的碳-碳键长度相当不同。与亚甲基（H2C =）相邻的键比与该基团相反的碳-碳键短约7 pm。从微波跃迁的相对强度测量发现，构象IX的氢键与长碳-碳键的香蕉键形成的氢键比构象IX的稳定度高0.4（3）kJ / mol。与属于环的最短碳-碳键的伪-d电子形成键。通过MP2 / 6-311 ++ G **，G3和B3LYP / 6-311 ++ G **理论水平的量子化学计算，微波研究得到了加强。

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