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首页> 美国卫生研究院文献>ACS Omega >Physics behind the Barrier to Internal Rotation ofan Acetyl Chloride Molecule: A Combined Approach from Density FunctionalTheory Car–Parrinello Molecular Dynamics and Time-ResolvedWavelet Transform Theory
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Physics behind the Barrier to Internal Rotation ofan Acetyl Chloride Molecule: A Combined Approach from Density FunctionalTheory Car–Parrinello Molecular Dynamics and Time-ResolvedWavelet Transform Theory

机译：物理内部旋转障碍背后的物理学乙酰氯分子：密度泛函的组合方法理论Car-Parrinello分子动力学和时间分辨小波变换理论

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The physics behind the barriers to internal rotation of acetyl chloride (AC) molecule has been reported. The AC molecule closely resembles the molecular structure of acetaldehyde; the only subtle difference is the presence of a heavy chlorine atom in place of the hydrogen atom of the aldehyde group for the latter. This paper aims to study the effect of substitution of the heavy chlorine atom on the barrier energetics of the AC molecule. The reason behind the barrier for the AC molecule has been estimated for the first time from the unified approach using barrier energetics, natural bond orbital, nuclear virial, and relaxation analyses using density functional theory, Car–Parrinello molecular dynamics, and wavelet transform theory. Complete analyses reveal the concomitant relaxations of both the in-plane Cmethyl–C1 and Cmethyl–H4 bonds toward understanding the origin of the barrier due to internal rotation for the AC molecule. The large negative value of “V6” further suggests that both the abovementioned degrees of freedom are coupled with the −CH3 torsional vibration of the molecule. The coupling matrix (H12) element has also been estimated. Time-resolved band stretching frequencies of Cmethyl–C1 andC1–Cl3 bonds of the AC molecule, as obtainedfrom wavelet transformation analysis, primarily preclude the possibilityof coupling between the C1–Cl3 bond andthe torsional motion associated with the methyl group of the molecule.
机译：据报道，乙酰氯（AC）分子内部旋转的障碍背后的物理学。 AC分子非常类似于乙醛的分子结构。唯一的细微差别是重氯原子代替了醛基的醛基氢原子。本文旨在研究重氯原子的取代对交流分子势垒能的影响。通过使用势能，自然键轨道，核病毒和使用密度泛函理论，Car-Parrinello分子动力学和小波变换理论的弛豫分析的统一方法，首次估计了AC分子形成障碍的原因。完整的分析表明，平面内的Cmethyl–C1和Cmethyl–H4键伴随着弛豫，以了解由于AC分子的内部旋转而引起的壁垒的起源。 “ V6”的大负值进一步表明，上述两个自由度都与分子的-CH3扭转振动有关。还已经估计了耦合矩阵（H12）元素。 Cmethyl–C1和获得的AC分子的C1-Cl3键从小波变换分析中，主要排除了可能性C1-Cl3键与与分子的甲基相关的扭转运动。

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