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Anti-electrostatic hydrogen bonding between anions of ionic liquids: a density functional theory study dagger
Chen, Junwu1,2; Dong, Kun1; Liu, Lei1,3; Zhang, Xiangping1,2; Zhang, Suojiang1,2
2021-03-08
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Pages8
Abstract

Hydrogen bonds (HBs) play a crucial role in the physicochemical properties of ionic liquids (ILs). To date, HBs between cations and anions (Ca-An) or between cations (Ca-Ca) in ILs have been reported extensively. Here, we provided DFT evidence for the existence of HBs between anions (An-An) in the IL 1-(2-hydroxyethyl)-3-methylimidazolium 4-(2-hydroxyethyl)imidazolide [HEMIm][HEIm]. The thermodynamic stabilities of anionic, cationic, and H2O dimers together with ionic pairs were studied using potential energy scans. The results show that the cation-anion pair is the most stable one, while the HB in the anionic dimer possesses similar thermodynamic stability to the water dimer. The further geometric, spectral and electronic structure analyses demonstrate that the inter-anionic HB meets the general theoretical criteria of traditional HBs. The strength order of four HBs in complexes is cation-anion pair > H2O dimer approximate to cationic dimer > anionic dimer. The energy decomposition analysis indicates that induction and dispersion interactions are the crucial factors to overcome strong Coulomb repulsions, forming inter-anionic HBs. Finally, the presence of inter-anionic HBs in the ionic cluster has been confirmed by a global minimum search for a system containing two ionic pairs. Even though hydroxyl-functionalized cations are more likely to form HBs with anions, there are still inter-anionic HBs between hydroxyl groups in the low-lying structures. Our studies broaden the understanding of HBs in ionic liquids and support the recently proposed concept of anti-electrostatic HBs.

DOI10.1039/d0cp06718k
Language英语
Funding ProjectBeijing Municipal Natural Science Foundation[2212020] ; National Natural Science Foundation of China[21978294] ; National Natural Science Foundation of China[21838010] ; National Natural Science Foundation of China[21921005] ; Foundation of Key Laboratory of Low-Carbon Conversion Science & Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences[KLLCCSE-201903] ; CAS Pioneer Hundred Talents Program
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationBeijing Municipal Natural Science Foundation ; National Natural Science Foundation of China ; Foundation of Key Laboratory of Low-Carbon Conversion Science & Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences ; CAS Pioneer Hundred Talents Program
WOS IDWOS:000632014600001
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/47968
Collection中国科学院过程工程研究所
Corresponding AuthorLiu, Lei; Zhang, Suojiang
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn, Inst Proc Engn,State Key Lab Multiphase Complex S, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Shanghai Adv Res Inst, Key Lab Low Carbon Convers Sci & Engn, Shanghai 201210, Peoples R China
Recommended Citation
GB/T 7714
Chen, Junwu,Dong, Kun,Liu, Lei,et al. Anti-electrostatic hydrogen bonding between anions of ionic liquids: a density functional theory study dagger[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021:8.
APA Chen, Junwu,Dong, Kun,Liu, Lei,Zhang, Xiangping,&Zhang, Suojiang.(2021).Anti-electrostatic hydrogen bonding between anions of ionic liquids: a density functional theory study dagger.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,8.
MLA Chen, Junwu,et al."Anti-electrostatic hydrogen bonding between anions of ionic liquids: a density functional theory study dagger".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021):8.
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