Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile

A. I. Jaman, P. H. Kumar, P. Bangal
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引用次数: 3

Abstract

The millimeter-wave rotational spectra of o-tolunitrile (C6H4CH3CN) have been investigated in the ground torsional state in the frequency range 50.0–75.0 GHz. Many high-J rotational lines with large A-E splitting due to internal rotation of the methyl top have been assigned. A least squares analysis of the A-E splitting of 92 transitions resulted in the determination of accurate values of internal rotation parameters. The observed parameters were compared with the previously reported experimental values and DFT calculation results.
邻苯甲腈的毫米波旋转光谱、内旋势垒和DFT计算
在50.0 ~ 75.0 GHz频率范围内,研究了邻甲苯腈(C6H4CH3CN)在地面扭转状态下的毫米波旋转光谱。许多高j旋转谱线由于甲基顶的内旋引起了大的A-E分裂。对92个跃迁的A- e分裂进行最小二乘分析,确定了内部旋转参数的精确值。将观测到的参数与先前报道的实验值和DFT计算结果进行了比较。
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