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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Impact of molecular conformation on barriers to internal methyl rotation: The rotational spectrum of m-methylbenzaldehyde
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Impact of molecular conformation on barriers to internal methyl rotation: The rotational spectrum of m-methylbenzaldehyde

机译：分子构象对内部甲基旋转壁垒的影响：间甲基苯甲醛的旋转光谱

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摘要

The ground state spectrum of m-methylbenzaldehyde (m-MBA) was measured with a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer. The methyl rotor on m-MBA introduces an internal rotation barrier, which leads to splitting of the torsional energy level degeneracy into A and E states. Ab initio calculations predict a low torsional barrier for both the O-cis and O-trans conformers, resulting in a large doublet splitting up to several gigahertz in the frequency spectrum. The rotational constants, distortion terms, and V _3 values for both species have been determined from the ground state rotational spectrum using the BELGI-C_s fitting program. There are significant differences in the torsional potential for the O-cis and O-trans m-MBA conformers. Molecular orbitals and resonance structures for each conformer are analyzed to understand the difference in torsional barrier height as well as the irregular shape of the O-trans torsional potential.
机译：用a脉冲傅里叶变换微波（CP-FTMW）光谱仪测量间甲基苯甲醛（m-MBA）的基态光谱。 m-MBA上的甲基转子引入了内部旋转屏障，这导致扭转能级简并性分裂为A和E状态。从头算就可以预测O-顺式和O-反式构象异构体的扭转势垒较低，从而导致大的双峰分裂在频谱中分裂成几千兆赫。这两个物种的旋转常数，畸变项和V _3值已使用BELGI-C_s拟合程序从基态旋转谱中确定。 O-顺式和O-反式m-MBA顺应剂的扭转潜力存在显着差异。分析每个构象异构体的分子轨道和共振结构，以了解扭转势垒高度的差异以及O跨扭转势的不规则形状。

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