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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Characterization of Azirine and Its Structural Isomers
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Characterization of Azirine and Its Structural Isomers

机译：亚辛嗪及其结构异构体的表征

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摘要

The structures and spectroscopic properties of azirine (C2H3N), a nitrogen-containing three-membered cyclic molecule, and its isomers were studied with state-of-the-art ab initio quantum chemical methods. Azirine is isomeric with methyl cyanide (CH3CN) and methyl isocyanide (CH3NC)-both observed in the star-forming regions of Sgr B2. In this study, we characterize the stationary points on the potential energy surface, relative energies, dipole moments, rotational constants, and harmonic vibrational frequencies of the 2H-azirine (a), 1H-2,2H-azirine (b, carbene isomer), and 1H-azirine (c) cyclic isomers. The CCSD(T) method and density functional theory (DFT), using the omega B97-X functional, along with Dunning's cc-pVXZ (X = T and Q) basis sets were used to optimize molecular geometries and calculate vibrational frequencies. The 2H-azirine, an imine isomer (a), was found to be the lowest in energy among the cyclic isomers, followed by the carbene isomer (b), and last the 1H-azirine, an enamine isomer (c). All three cyclic isomers have a C-s symmetry equilibrium structure. Azirines, if identified (three linear C2H3N isomers are already identified in the same source toward the galactic center, Sgr B2), would be the first nitrogen-containing cyclic molecules identified in an astronomical observation.
机译：用最新的AB初始量子化学方法研究了亚嗪（C2H3N）的结构和光谱性质，含氮三元环状分子及其异构体。亚嗪是在SGR B2的星形形成区域中观察到的甲基氰化物（CH 3 CN）和甲基异氰化物（CH3NC）的异构体。在这项研究中，我们在2H-氮杂（A），1H-2,2H-氮杂（B，Carbene Eyomer）的潜在能量表面，相对能量，偶极矩，旋转常数和谐波振动频率上的静止点。 ，和1H-氮过（C）环状异构体。使用OMEGA B97-X功能的CCSD（T）方法和密度泛函理论（DFT）以及达吞噬的CC-PVXZ（X = T和Q）基集合来优化分子几何形状并计算振动频率。将2H-亚氮胺，亚胺异构体（A）被发现是环状异构体中的最低能量，其次是卡宾异构体（B），并持续1H-氮杂物，烯胺异构体（C）。所有三个环状异构体都具有C-S对称平衡结构。亚三胺（如果鉴定）（三线性C2H3N异构体已经朝向半乳扁B2的相同源识别），则是在天文观察中鉴定的第一含氮环状分子。

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