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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microwave Spectrum and Intramolecular Hydrogen Bonding of 2-Propene-l-selenol (H_2C=CHCH_2SeH)
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Microwave Spectrum and Intramolecular Hydrogen Bonding of 2-Propene-l-selenol (H_2C=CHCH_2SeH)

机译：2-丙烯-1-硒醇（H_2C = CHCH_2SeH）的微波光谱和分子内氢键

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摘要

The microwave spectrum of 2-propene-1-selenol, H_2C=CHCH_2SeH, has been investigated in the 45-80 GHz spectral range at _30 °C. The spectra of six isotopologues of one conformer, which has an anticlinal orientation for the C=C_C_Se chain of atoms and a synclinal conformation for the C_C_Se_H link, were assigned. This conformational preference allows for the formation of an intramolecular hydrogen bond between the hydrogen atom of the selenol group and the π electrons of the double bond. This hydrogen-bonded conformer is at least 3 kJ/mol more stable than any further rotameric form of the molecule. The microwave study has been augmented by quantum chemical calculations at the MP2/6-311++G(3df,3pd) and B3LYP/ 6-311++G(3df,3pd) levels of theory. These calculations indicate that additional rotamers have higher energies, by ～3-12 kJ/mol, than the identified conformer. The conformational properties and internal hydrogen bonding of H_2C=CHCH_2SeH is compared with their counterparts of the corresponding alcohol and thiol.
机译：在_30°C的45-80 GHz光谱范围内研究了2-丙烯-1-硒醇的微波光谱，H_2C = CHCH_2SeH。分配了一个构象体的六个同位素分子的光谱，其对原子的C = C_C_Se链具有斜斜取向，对C_C_Se_H链具有向斜构象。这种构象偏好允许在硒醇基团的氢原子和双键的π电子之间形成分子内氢键。该氢键键合的构象异构体比该分子的任何其他旋转异构体形式至少稳定3 kJ / mol。微波研究在MP2 / 6-311 ++ G（3df，3pd）和B3LYP / 6-311 ++ G（3df，3pd）理论水平上得到了增强。这些计算表明，附加的旋转异构体比鉴定出的构象异构体具有更高的能量，约为3-12 kJ / mol。将H_2C = CHCH_2SeH的构象性质和内部氢键与相应的醇和硫醇的对应物进行比较。

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