Theoretical and Experimental Studies of Molecular Geometry, Orbitals, and Vibrational Spectra of Bioactive 3,7-Dinitrodibenzobromolium Cation

Xin Huai Zhang; Yuan Ping Feng; Zi Jie Hou

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Theoretical and Experimental Studies of Molecular Geometry, Orbitals, and Vibrational Spectra of Bioactive 3,7-Dinitrodibenzobromolium Cation

机译：生物活性3,7-二硝基二苯并溴阳离子的分子几何构型，轨道和振动光谱的理论和实验研究

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A comprehensive investigation of molecular structure and electronic properties of bioactive 3,7-dinitrodibenzobromolium cation was carried out using ab initio calculation and IR and Raman spectroscopic studies. Geometric optimization of the 3,7-dinitrodibenzobromolium cation was performed using the restricted Hartree-Fock method with different basis sets. The resulting molecular structure agrees very well with X-ray diffraction data. Middle-infrared IR spectra and Raman spectra of the 3,7-dinitrodibenzobromolium bisulfate were obtained, and its fundamental vibrations were assigned and compared with the theoretical predictions. The agreement between the calculated and experimental frequencies is excellent, except for the symmetric and asymmetric vibration frequencies of the nitro group which show relatively larger discrepancies between the calculated and experimental results. This can be attributed to the neglect of the electron correlation in the HF method and neglect of the crystal packing force and counterion effects in the theoretical calculation.

机译：使用从头算以及红外和拉曼光谱研究，对生物活性3,7-二硝基二苯并溴化铵阳离子的分子结构和电子性能进行了全面研究。 3,7-二硝基二苯并溴阳离子的几何优化是使用具有不同基集的受限Hartree-Fock方法进行的。所得的分子结构与X射线衍射数据非常吻合。获得了3,7-二硝基二苯并溴化氢硫酸氢盐的中红外光谱和拉曼光谱，并确定了其基本振动，并将其与理论预测值进行了比较。除了硝基的对称和不对称振动频率在计算和实验结果之间存在较大差异外，计算和实验频率之间的一致性极好。这可以归因于在HF方法中忽略电子相关性，而在理论计算中忽略了晶体堆积力和抗衡离子效应。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第46期|共6页
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Xin Huai Zhang; Yuan Ping Feng; Zi Jie Hou;
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中图分类物理化学（理论化学）、化学物理学;
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1. Theoretical and Experimental Studies of Molecular Geometry, Orbitals, and Vibrational Spectra of Bioactive 3,7-Dinitrodibenzobromolium Cation [J] . Xin Huai Zhang, Yuan Ping Feng, Zi Jie Hou The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第46期

机译：生物活性3,7-二硝基二苯并溴阳离子的分子几何构型，轨道和振动光谱的理论和实验研究
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Theoretical and Experimental Studies of Molecular Geometry, Orbitals, and Vibrational Spectra of Bioactive 3,7-Dinitrodibenzobromolium Cation

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