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WEAK INTERACTIONS IN DIMETHYLANILINE AND ITS DERIVATIVES
Journal of Structural Chemistry ( IF 1.2 ) Pub Date : 2020-12-01 , DOI: 10.1134/s0022476620120021
N. P. Rusakova , V. V. Turovtsev , Yu. D. Orlov

The work juxtaposes electron density distributions in N,N-dimethylaniline, its three parasubstituted derivatives, two orthosubstituted derivatives of benzoic acid, 2-[4-[(dimethylamino)-phenyl]diazenil]benzoic acid (methyl red), and benzene. Intramolecular weak interactions C⋯H, H⋯H, and O⋯N and the rings they form are considered within the “quantum theory of atoms in molecules” (QTAIM). The characteristics of QTAIM bonds at critical points are found. The stability of rings is estimated; relative stability of C⋯H and O⋯N bonds stabilizing spatial molecular configuration in methyl red is demonstrated.

中文翻译:

二甲基苯胺及其衍生物中的弱相互作用

该工作将 N, N-二甲基苯胺、其三个对位取代衍生物、两个邻位取代苯甲酸衍生物、2- [4 - [(二甲氨基) -苯基] 二氮烯] 苯甲酸(甲基红)和苯中的电子密度分布并列。分子内弱相互作用 C ⋯ H、H ⋯ H 和 O ⋯ N 以及它们形成的环在“分子中原子的量子理论”(QTAIM)中被考虑。发现QTAIM债券在关键点的特征。环的稳定性估计;证明了 C ⋯ H 和 O ⋯ N 键的相对稳定性稳定了甲基红中的空间分子构型。
更新日期:2020-12-01
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