Comparison between theoretical and experimental electric dipole moments of selected N,N-dimethylaniline derivatives.
Comparison between theoretical and experimental electric dipole moments of selected N,N-dimethylaniline derivatives.
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所选 N,N-二甲基苯胺衍生物的理论和实验电偶极矩的比较。
DOI：
10.1002/jps.2600630211
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发表时间：
1974
影响因子：
3.8
通讯作者：
C. C. Thompson
中科院分区：
文献类型：
--
作者：
J. M. Clayton;G. Bass;W. P. Purcell;C. C. Thompson
摘要根据文献方法，在苯溶液中测定了9种N，N-二甲基苯胺衍生物的电偶极矩。根据Del Re σ-电子处理、Huckel π-电子方法、Pariser-Parr-Pople处理、完全忽略微分重叠方法以及这些方法的选择组合，从分子轨道近似计算这些化合物的理论偶极矩。以前没有报道的参数确定为硝基复制实验的偶极矩用于Del Re计算。实验和理论矩之间的比较表明，Del Re σ-电子和Huckel π-电子方法的组合给出了实验偶极矩值的最佳再现，同时在计算机大小和时间方面相当便宜，并且需要更少的时间来准备数据。
Abstract Electric dipole moments of nine N, N-dimethylaniline derivatives were determined experimentally in benzene solution according to literature methods. The theoretical dipole moments of these compounds were calculated from molecular orbital approximations according to the Del Re σ-electron treatment, the Huckel π-electron method, the Pariser-Parr-Pople treatment, the complete neglect of differential overlap method, and selected combinations of these methods. Parameters not previously reported were determined for the nitro group by reproduction of experimental dipole moments for use in the Del Re calculations. Comparisons between the experimental and theoretical moments indicate that the combination of the Del Re σ-electron and Huckel π-electron methods gave the best reproduction of the experimental dipole moment values while being considerably less expensive in terms of computer size and time, as well as requiring less time in preparing the data than more sophisticated methods examined.