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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, and Quantum Chemical Calculations of Cyanomethyl Formate (HC(O)OCH2C N), a Compound of Potential Astrochemical Interest
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Rotational Spectrum, Conformational Composition, and Quantum Chemical Calculations of Cyanomethyl Formate (HC(O)OCH2C N), a Compound of Potential Astrochemical Interest

机译：氰甲基甲酸酯（HC（O）OCH2C N）的旋转光谱，构象组成和量子化学计算

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The rotational spectrum of cyanomethyl formate (HC(O)OCH2C N) has been recorded in the 12-123 GHz spectral range. The spectra of two conformers were assigned. The rotamer denoted I has a symmetry plane and two out-of plane hydrogen atoms belonging to the cyanomethyl (CH2CN) moiety. In the conformer called II, the cyanomethyl group is rotated 80.3 degrees out of this plane. Conformer I has an energy that is 1.4(6) kJ/mol lower than the energy of II according to relative intensity measurements. A large number of rotational transitions have been assigned for the ground and vibrationally excited states of the two conformers and accurate spectroscopic constants have been obtained. These constants should predict frequencies of transitions outside the investigated spectral range with a very high degree of precision. It is suggested that cyanomethyl formate is a potential interstellar compound. This suggestion is based on the fact that its congener methyl formate (HC(O)OCH3) exists across a large variety of interstellar environments and the fact that cyanides are very prevalent in the Universe. The experimental work has been augmented by high-level quantum chemical calculations. The CCSD/cc-pVQZ calculations are found to predict structures of the two forms that are very close to the Born-Oppenheimer equilibrium structures. MP2/cc-pVTZ predictions of several vibration-rotation interaction constants were generally found to be rather inaccurate. A gas-phase reaction between methyl formate and the cyanomethyl radical CH2CN to produce a hydrogen atom and cyanomethyl formate was mimicked using MP2/cc-pVTZ calculations. It was found that this reaction is not favored thermodynamically. It is also conjectured that the possible formation of cyanomethyl formate might be catalyzed and take place on interstellar particles.
机译：甲酸氰甲基甲酯（HC（O）OCH2C N）的旋转光谱已记录在12-123 GHz光谱范围内。分配了两个构象体的光谱。表示为I的旋转异构体具有对称平面和属于氰基甲基（CH 2 CN）部分的两个平面外氢原子。在称为II的构象异构体中，氰基甲基基团旋转出该平面80.3度。根据相对强度测量，合格者I的能量比II的能量低1.4（6）kJ / mol。已经为两个构象体的基态和振动激发态分配了许多旋转跃迁，并获得了准确的光谱常数。这些常数应该可以非常精确地预测所研究频谱范围之外的跃迁频率。有人提出，甲酸氰甲基酯是一种潜在的星际化合物。该建议基于以下事实：其同源甲酸甲酯（HC（O）OCH3）存在于各种各样的星际环境中，并且氰化物在宇宙中非常普遍。高水平的量子化学计算增加了实验工作。发现CCSD / cc-pVQZ计算可预测非常接近Born-Oppenheimer平衡结构的两种形式的结构。人们通常发现，MP2 / cc-pVTZ对几个振动-旋转相互作用常数的预测是相当不准确的。使用MP2 / cc-pVTZ计算模拟了甲酸甲酯和氰基甲基CH2CN之间的气相反应以产生氢原子和氰基甲酸甲酯。发现该反应在热力学上是不利的。还可以推测，可能会催化甲酸氰基甲基酯的形成并发生在星际粒子上。

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