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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular structure and conformation of chloronitromethane as determined by gas-phase electron diffraction and theoretical calculations
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Molecular structure and conformation of chloronitromethane as determined by gas-phase electron diffraction and theoretical calculations

机译：气相电子衍射和理论计算确定氯硝基甲烷的分子结构和构象

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摘要

The molecular structure of chloronitromethane was studied in the gas phase at a nozzle-tip temperature of 373 K. The experimental data were interpreted using a dynamic model where the molecules are undergoing torsional motion governed by a potential function: V = V-2/2x(1 - cos 2 tau) + V-4/2x(1 - cos 4 tau) with V-2 = 0.81(30) and V-4 = 0.12(40) kcal/mol (tau is the dihedral angle between the C-Cl and N-O bond). The conformer with a zero degree dihedral angle is the most stable conformer. Comparison with results from HF/MP2/B3LYP 6-311G(d,p) calculations were made. The important geometrical parameter values ( for the eclipsed form) obtained from least-squares refinements are the following: r(C-H) = 1.061(18) angstrom, r(C-N) = 1.509 (5)angstrom, r( N-O) = 1.223(1)angstrom, r(C-Cl) = 1.742(2)angstrom, angle ClCN = 115.2(7)degrees, angle O4NC = 118.9(10)degrees, angle O5NC = 114.9(16)degrees, and angle ClCH 115(4)degrees.
机译：在373 K的喷嘴温度下在气相中研究了氯硝基甲烷的分子结构。使用动力学模型解释了实验数据，其中分子经受由势函数控制的扭转运动：V = V-2 / 2x （1-cos 2 tau）+ V-4 / 2x（1-cos 4 tau），其中V-2 = 0.81（30）和V-4 = 0.12（40）kcal / mol（tau是C之间的二面角-Cl和NO键）。具有零度二面角的构象异构体是最稳定的构象异构体。与HF / MP2 / B3LYP 6-311G（d，p）计算的结果进行了比较。从最小二乘法细化获得的重要几何参数值（对于偏光形式）如下：r（CH）= 1.061（18）埃，r（CN）= 1.509（5）埃，r（NO）= 1.223（ 1）埃，r（C-Cl）= 1.742（2）埃，角ClCN = 115.2（7）度，角O4NC = 118.9（10）度，角O5NC = 114.9（16）度，角ClCH 115（4） ）度。

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