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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Rotational Spectrum, Conformational Composition, Intramolecular Hydrogen Bonding, and Quantum Chemical Calculations of Mercaptoacetonitrile (HSCH2C equivalent to N), a Compound of Potential Astrochemical Interest
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Rotational Spectrum, Conformational Composition, Intramolecular Hydrogen Bonding, and Quantum Chemical Calculations of Mercaptoacetonitrile (HSCH2C equivalent to N), a Compound of Potential Astrochemical Interest

机译：旋光光谱，构象组成，分子内氢键和巯基乙腈（HSCH2C相当于N）的潜在化学性质的化合物的量子化学计算

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The microwave spectra of mercaptoacetonitrile (HSCH2C equivalent to N) and one deuterated species (DSCH2C equivalent to N) were investigated in the 7.5-124 GHz spectral interval. The spectra of two conformers denoted SC and AP were assigned. The H-S-C-C chain of atoms is synclinal in SC and anti-periplanar in AP. The ground state of SC is split into two substates separated by a comparatively small energy difference resulting in closely spaced transitions with equal intensities. Several transitions of the parent species of SC deviate from Watson's Hamiltonian. Only slight improvements were obtained using a Hamiltonian that takes coupling between the two substates into account. Deviations from Watson's Hamiltonian were also observed for the parent species of AP. However, the spectrum of the deuterated species, which was investigated only for the SC conformer, fits satisfactorily to Watson's Hamiltonian. Relative intensity measurements found SC to be lower in energy than AP by 3.8(3) kJ/mol. The strength of the intramolecular hydrogen bond between the thiol and cyano groups was estimated to be similar to 2.1 kJ/mol. The microwave work was augmented by quantum chemical calculations at CCSD and MP2 levels using basis sets of minimum triple-zeta quality. Mercaptoacetonitrile has astrochemical interest, and the spectra presented herein should be useful for a potential identification of this compound in the interstellar medium. Three different ways of generating mercaptoacetonitrile from compounds already found in the interstellar medium were explored by quantum chemical calculations.
机译：在7.5-124 GHz的光谱区间内研究了巯基乙腈（相当于N的HSCH2C）和一种氘代物质（相当于N的DSCH2C）的微波光谱。指定了两个构象体分别为SC和AP的光谱。原子的H-S-C-C链在SC中是向斜的，在AP中是反平面的。 SC的基态分为两个子状态，两个子状态由相对较小的能量差分隔，从而导致以相等的强度紧密间隔的跃迁。 SC的亲本种的几种转变偏离了沃森的哈密顿量。使用将两个子状态之间的耦合考虑在内的哈密顿量，仅获得了很小的改进。还观察到AP的亲本物种与沃森哈密顿量的偏差。但是，仅对SC构象异构体进行研究的氘代物质的光谱与Watson's哈密顿量令人满意。相对强度测量发现，SC的能量比AP低3.8（3）kJ / mol。硫醇基和氰基之间的分子内氢键的强度估计约为2.1kJ / mol。微波工作通过使用最小三重ζ质量的基础集在CCSD和MP2级别进行量子化学计算来增强。巯基乙腈具有天体化学意义，本文给出的光谱对于星际介质中该化合物的潜在鉴定应该有用。通过量子化学计算，探索了从星际介质中已经发现的化合物产生巯基乙腈的三种不同方式。

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