Seyedhosseini Badrosadat, Izadyar Mohammad, Housaindokht Mohammad Reza
Department of Chemistry, Ferdowsi University of Mashhad , International Campus, Mashhad 9177948974, Iran.
Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad , Mashhad 9177948974, Iran.
J Phys Chem A. 2017 Jun 8;121(22):4352-4362. doi: 10.1021/acs.jpca.7b01280. Epub 2017 May 25.
Hydrogen sulfide (HS) and carbon dioxide (CO) adsorption on a series of the aliphatic amino acid ionic liquids (AAILs) composed of N,N- dimethyladeninium cation with amino acid anions (AA = Gly, Ala, Val, Leu, and Ile) as the functionalized ILs with dual groups of amine have been investigated. On the basis of the obtained data, the possible sites of HS adsorption are twice those of CO on the ionic liquids, and also the average adsorption energy of HS (ΔE = -51.5 kJ mol) in the most stable region of adsorption is twice greater than that of CO (ΔE = -25.5 kJ mol). An increase in the length of the side chain of the amino acids increases the interaction energy of the HS and CO capture (on the amine group of the [AA] anions). Quantum theory of atoms in molecules analysis confirmed the noncovalent nature of the N···C bond formed between CO and N atom in both of the amine groups and S-H···O and S-H···N bond critical points of HS on [dMA][AA]. Natural bond orbital analysis indicates that charge transfer in HS adsorption is more important than CO capture. Finally, a correlation between the adsorption energy and the sum of stability energies (∑E(2)) in the most stable region has been obtained and discussed.
研究了硫化氢（HS）和二氧化碳（CO）在一系列由N，N - 二甲基腺嘌呤阳离子与氨基酸阴离子（AA = 甘氨酸、丙氨酸、缬氨酸、亮氨酸和异亮氨酸）组成的脂肪族氨基酸离子液体（AAILs）上的吸附情况，这些离子液体作为具有双胺基团的功能化离子液体。根据所得数据，在离子液体上HS的可能吸附位点是CO的两倍，并且在最稳定吸附区域中HS的平均吸附能（ΔE = -51.5 kJ/mol）比CO的平均吸附能（ΔE = -25.5 kJ/mol）大两倍。氨基酸侧链长度的增加会提高HS和CO捕获的相互作用能（在[AA]阴离子的胺基上）。分子中原子的量子理论分析证实了在[ dMA][AA]上CO与胺基中的N原子之间形成的N···C键以及HS的S - H···O和S - H···N键临界点的非共价性质。自然键轨道分析表明，HS吸附中的电荷转移比CO捕获更为重要。最后，获得并讨论了最稳定区域中吸附能与稳定能总和（∑E(2)）之间的相关性。
