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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Dipole moment derivatives with respect to the internal coordinates of benzene in the liquid and gas phases
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Dipole moment derivatives with respect to the internal coordinates of benzene in the liquid and gas phases

机译：关于液相和气相中苯内部坐标的偶极矩导数

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This paper presents a comparison of the dipole moment derivatives with respect to internal coordinates in the liquid and gas phases for benzene-h(6), benzene-d(6) and benzene-d(1). The literature values of the integrated intensities of the infrared active fundamentals of the three gaseous isotopomers are used to determine the dipole moment derivatives with respect to internal coordinates, using the methods described in the previous paper for the liquid phase. As was found for the liquid phase in the previous paper, there is uncertainty surrounding the intensities of the individual CH stretching fundamentals of benzene-d(1) due to intensity sharing with active combinations. The magnitudes of the dipole moment derivatives with respect to internal coordinates in the gas phase are partial derivative mu/partial derivative s=0.50 +/- 0.03 D angstrom(-1), partial derivative mu/partial derivative beta=0.28 +/- 0.03, partial derivative mu/partial derivative beta=0.24 +/- 0.01, and partial derivative mu/partial derivative gamma=0.65 +/- 0.02 D angstrom(-1), where s, t, beta and gamma are the CH stretching, and CC stretching, the HCC bending and the HCCC torsion displacements, respectively. The experimental intensities are different for the three isotoporners in the liquid and gas phases, and the calculations show that these differences are mainly due to a difference between the CH stretch dipole moment derivatives in the two phases. This difference was related qualitatively to the intermolecular interaction of the H with the pi cloud of the nearest neighbour creating a pseudo-hydrogen bond. (c) 2005 Elsevier B.V. All rights reserved.
机译：本文介绍了苯-h（6），苯-d（6）和苯-d（1）在液相和气相中偶极矩导数相对于内部坐标的比较。三种气态异位异构体的红外活性基础的积分强度的文献值用于确定相对于内部坐标的偶极矩导数，使用先前论文中所述的液相方法。正如在前一篇论文中发现的那样，由于与活性组合的强度共享，围绕苯-d（1）的各个CH拉伸基础的强度存在不确定性。气相中偶极矩导数相对于内部坐标的大小为偏导数mu /偏导数s = 0.50 +/- 0.03 D埃（-1），偏导数mu /偏导数β= 0.28 +/- 0.03 ，偏导数mu /偏导数beta = 0.24 +/- 0.01和偏导数mu /偏导数gamma = 0.65 +/- 0.02 D埃（-1），其中s，t，β和γ是CH拉伸，并且CC拉伸，HCC弯曲和HCCC扭转位移。在液相和气相中，三种同位素的实验强度不同，计算表明，这些差异主要是由于两相中的CH拉伸偶极矩导数之间存在差异。这种差异在质量上与H与最近邻的pi云形成拟氢键的分子间相互作用有关。 （c）2005 Elsevier B.V.保留所有权利。

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