Intramolecular Noncovalent Interactions in Bis-Imidazolium Dications with Short Aliphatic Spacers

被引：1
|
作者：
Zarechnaya, O. M. [1 ]
Mikhailov, V. A. [1 ]
机构：
[1] L M Litvinenko Inst Phys Organ & Coal Chem, Doneck 83114, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2023年 / 93卷 / 06期
关键词：
bis-imidazolium salts; molecular electrostatic potential; intramolecular hydrogen bonds; HETEROCYCLIC CARBENE COMPLEXES; IONIC LIQUID; BIS(N-HETEROCYCLIC CARBENE); CRYSTAL-STRUCTURES; BASIS-SETS; SALTS; APPROXIMATION; SURFACTANTS; REACTIVITY; EFFICIENT;
D O I：
10.1134/S1070363223060038
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Stretched all-trans conformations were found preferable in computed structures of bis-imidazolium dications with short aliphatic (C-1-C-4) and hydroxyl substituted -CH2-CHOH-CH2- bridges. The molecular electrostatic potential is distributed unevenly in the dications: maxima of molecular electrostatic potential are located near (CH)-H-2 imidazolium and bridge hydrogens for the & alpha;,& omega;-alkenyl bridges, and close to hydroxyl hydrogen for the hydroxypropane bridge. Intramolecular hydrogen bonds C-H & BULL;& BULL;& BULL;OH contribute to a significantly higher rotational barrier around C-1-C-2 bond in dications with a hydroxypropane bridge compared with polymethylene bridges.
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页码：1327 / 1343
页数：17
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