DFT and COSMO-RS theoretical analysis of SO2 absorption by polyamines type ionic liquids

doi:10.11949/0438-1157.20230660

Abstract

Abstract:

A computational study was conducted to investigate the absorption of sulfur dioxide (SO₂) by protic ionic liquids (PILs) comprising the cations of N-hexylammonium ([HHexam]⁺), hexylethylenediaminium ([HHexen]⁺), hexyldiethylenetriaminium ([HHexdien]⁺), and the anion of TFSA[(CF₃SO₂)₂N^-]. The most stable configurations of PILs-nSO₂ (n=1,2,3,4,5,6) were determined by using density functional theory (DFT) at the M06-2X/6-311G(d,p) level. The results revealed that N—H…O type hydrogen bonding was formed between the polar N—H groups on the cations and the O atoms in SO₂. The analysis of vibrational frequency, second-order perturbation energy, and electron density revealed that the maximum hydrogen bonding was achieved when [HHexam][TFSA], [HHexen][TFSA] and [HHexdien][TFSA] combined with 3, 4, and 5 molecules of SO₂, respectively, with maximum hydrogen bond energies of 57, 67, and 85 kJ/mol. The absence of further hydrogen bonding networks with SO₂ suggests that SO₂ absorption has reached saturation. The data also indicate that the SO₂ absorption capacity increases with the number of amino groups in the PILs structure. COSMOtherm software calculations corroborate the findings, revealing an increasing trend for the SO₂ solubilities from 5.0 to 5.3 to 6.2 mol in 1 mol PILs above, respectively. That is, as the number of amino groups in the cationic structure increases, its ability to absorb SO₂ increases, which is basically consistent with the conclusions obtained from density functional theory calculations.

Key words: protic ionic liquids, polyamine, sulfur dioxide, absorption, intermolecular hydrogen bonding

摘要：

开展以质子化的正己胺([HHexam]^＋)、己基乙二胺([HHexen]^＋)及己基二亚乙基三胺([HHexdien]^＋)为阳离子，TFSA [(CF₃SO₂)₂N^-]为阴离子的质子化离子液体(PILs)，即[HHexam][TFSA]、[HHexen][TFSA]及[HHexdien][TFSA]型PILs吸收SO₂的研究。首先，选择密度泛函理论，在M06-2X/6-311G(d，p)水平下，优化得到 PILs-nSO₂ (n=1，2，3，4，5，6)的若干个最优构象，PILs阳离子极性头部N—H与SO₂的O原子间形成N—H…O型氢键。N—H…O部位的振动频率、二阶微扰能、电子密度的结果显示，[HHexam][TFSA]、[HHexen][TFSA]及[HHexdien][TFSA]分别与3、4、5分子SO₂结合时，其氢键能达到最大值：57、67、85 kJ/mol，并不再与更多的SO₂形成氢键网络，说明PILs对SO₂的吸收达到饱和。可以看出，随着PILs结构中氨基数目的增多，其对SO₂的吸收能力随之增强。同时，采用COSMOtherm软件，计算了SO₂气体在1 mol PILs中的溶解度分别为5.0、5.3、6.2 mol，即随着阳离子结构中氨基数目的增多，使得其对SO₂的吸收能力增强，这与密度泛函理论计算得到的结论基本相一致。

关键词: 质子化离子液体, 多元胺, 二氧化硫, 吸收, 分子间氢键作用

CLC Number:

O 641.3

Zehao MI, Er HUA. DFT and COSMO-RS theoretical analysis of SO₂ absorption by polyamines type ionic liquids[J]. CIESC Journal, 2023, 74(9): 3681-3696.

米泽豪, 花儿. 基于DFT和COSMO-RS理论研究多元胺型离子液体吸收SO₂气体[J]. 化工学报, 2023, 74(9): 3681-3696.

Figures/Tables 21

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构型	化学键	振动频率ν/cm^-1	频率变化值Δν/cm^-1	键长r/nm	键长变化值Δr/nm
[HHexam][TFSA]	20N—21H	3500	―	0.1025	―
	20N—22H	2591	―	0.1073	―
	20N—23H	3563	―	0.1018	―
1SO₂	20N—21H	3372	+78	0.1030	0.0005
1SO₂	20N—22H	2833	-243	0.1058	-0.0015
2SO₂	20N—21H	3398	+52	0.1027	0.0002
	20N—22H	3055	-464	0.1046	-0.0027
	20N—23H	3472	+91	0.1023	0.0005
3SO₂	20N—21H	3422	+28	0.1024	-0.0001
	20N—22H	3202	-611	0.1038	-0.0035
	20N—23H	3422	+141	0.1026	0.0008
4SO₂	20N—22H	3269	-678	0.1035	-0.0038
4SO₂	20N—23H	3418	+145	0.1026	0.0008
[HHexen][TFSA]	28N—30H	3554.78	―	0.1018	―
	28N—31H	3428.56	―	0.1026	―
	28N—29H	2651.64	―	0.1070	―
1SO₂	28N—31H	3361	+68	0.1029	0.0003
1SO₂	28N—29H	2923	-271	0.1054	-0.0016
2SO₂	28N—30H	3499	+56	0.1022	0.0004
	28N—31H	3397	+32	0.1028	0.0002
	28N—29H	3071	-419	0.1045	-0.0025
3SO₂	28N—30H	3485.16	+70	0.1023	0.0005
	28N—31H	3386.27	+42	0.1027	0.0001
	28N—29H	3206.82	-555	0.1039	-0.0031
4SO₂	28N—30H	3512	+42	0.1023	0.0005
4SO₂	28N—29H	3182	-531	0.1039	-0.0031
5SO₂	28N—30H	3471	+84	0.1025	0.0007
5SO₂	28N—29H	3305	-653	0.1032	-0.0038
[HHexdien][TFSA]	36N—39H	3450	―	0.1025	―
[HHexdien][TFSA]	36N—38H	2949	―	0.1066	―
1SO₂	36N—39H	3351	+99	0.1030	0.0005
1SO₂	36N—38H	2949	-244	0.1052	-0.0014
2SO₂	36N—39H	3318	+132	0.1033	0.0008
2SO₂	36N—38H	3049	-343	0.1046	-0.0020
3SO₂	36N—39H	3344	+107	0.1027	0.0002
3SO₂	36N—38H	3104	-399	0.1053	-0.0013
4SO₂	36N—39H	3365	+85	0.1025	0.0000
4SO₂	36N—38H	3365	-660	0.1043	-0.0023
5SO₂	36N—39H	3383	+67	0.1029	0.0004
5SO₂	36N—38H	3185	-480	0.1038	-0.0028
6SO₂	36N—38H	3321	-616	0.1032	-0.0034

构型	化学键	振动频率ν/cm^-1	频率变化值Δν/cm^-1	键长r/nm	键长变化值Δr/nm
[HHexam][TFSA]	20N—21H	3500	―	0.1025	―
	20N—22H	2591	―	0.1073	―
	20N—23H	3563	―	0.1018	―
1SO₂	20N—21H	3372	+78	0.1030	0.0005
1SO₂	20N—22H	2833	-243	0.1058	-0.0015
2SO₂	20N—21H	3398	+52	0.1027	0.0002
	20N—22H	3055	-464	0.1046	-0.0027
	20N—23H	3472	+91	0.1023	0.0005
3SO₂	20N—21H	3422	+28	0.1024	-0.0001
	20N—22H	3202	-611	0.1038	-0.0035
	20N—23H	3422	+141	0.1026	0.0008
4SO₂	20N—22H	3269	-678	0.1035	-0.0038
4SO₂	20N—23H	3418	+145	0.1026	0.0008
[HHexen][TFSA]	28N—30H	3554.78	―	0.1018	―
	28N—31H	3428.56	―	0.1026	―
	28N—29H	2651.64	―	0.1070	―
1SO₂	28N—31H	3361	+68	0.1029	0.0003
1SO₂	28N—29H	2923	-271	0.1054	-0.0016
2SO₂	28N—30H	3499	+56	0.1022	0.0004
	28N—31H	3397	+32	0.1028	0.0002
	28N—29H	3071	-419	0.1045	-0.0025
3SO₂	28N—30H	3485.16	+70	0.1023	0.0005
	28N—31H	3386.27	+42	0.1027	0.0001
	28N—29H	3206.82	-555	0.1039	-0.0031
4SO₂	28N—30H	3512	+42	0.1023	0.0005
4SO₂	28N—29H	3182	-531	0.1039	-0.0031
5SO₂	28N—30H	3471	+84	0.1025	0.0007
5SO₂	28N—29H	3305	-653	0.1032	-0.0038
[HHexdien][TFSA]	36N—39H	3450	―	0.1025	―
[HHexdien][TFSA]	36N—38H	2949	―	0.1066	―
1SO₂	36N—39H	3351	+99	0.1030	0.0005
1SO₂	36N—38H	2949	-244	0.1052	-0.0014
2SO₂	36N—39H	3318	+132	0.1033	0.0008
2SO₂	36N—38H	3049	-343	0.1046	-0.0020
3SO₂	36N—39H	3344	+107	0.1027	0.0002
3SO₂	36N—38H	3104	-399	0.1053	-0.0013
4SO₂	36N—39H	3365	+85	0.1025	0.0000
4SO₂	36N—38H	3365	-660	0.1043	-0.0023
5SO₂	36N—39H	3383	+67	0.1029	0.0004
5SO₂	36N—38H	3185	-480	0.1038	-0.0028
6SO₂	36N—38H	3321	-616	0.1032	-0.0034

构型	化学键	电荷分布/e
构型	化学键	36N	37H	38H	39H	O
SO₂	S—O	—	—	—	—	-0.786
[HHexdien][TFSA]	36N—37H	-0.738	0.415	—	—	—
	36N—38H	—	—	0.487	—	—
	36N—39H	—	—	—	0.444	—
1SO₂	36N—39H…57O	-0.741(-0.003)	—	—	0.459(+0.015)	-0.893(-0.107)
2SO₂	36N—39H…59O	-0.743(-0.005)	—	—	0.468(+0.024)	-0.895(-0.109)
3SO₂	36N—39H…62O	-0.735(+0.003)	—	—	0.459(+0.015)	-0.892(-0.106)
4SO₂	36N—39H…57O	-0.733(+0.005)	—	—	0.456(+0.012)	-0.878(-0.092)
4SO₂	36N—38H…62O	—	—	0.475(-0.012)	—	-0.902(-0.116)
5SO₂	36N—39H…56O	-0.733(+0.005)	—	—	0.469(+0.025)	-0.915(-0.129)
5SO₂	36N—37H…60O	—	0.445(+0.030)	—	—	-0.878(-0.092)
6SO₂	36N—39H…62O	-0.728(+0.010)	—	—	0.442(-0.002)	—
	36N—37H…56O	—	0.470 (+0.055)	—	—	-0.827(-0.041)
	36N—37H…59O	—	—	—	—	-0.895(-0.109)

构型	化学键	电荷分布/e
构型	化学键	36N	37H	38H	39H	O
SO₂	S—O	—	—	—	—	-0.786
[HHexdien][TFSA]	36N—37H	-0.738	0.415	—	—	—
	36N—38H	—	—	0.487	—	—
	36N—39H	—	—	—	0.444	—
1SO₂	36N—39H…57O	-0.741(-0.003)	—	—	0.459(+0.015)	-0.893(-0.107)
2SO₂	36N—39H…59O	-0.743(-0.005)	—	—	0.468(+0.024)	-0.895(-0.109)
3SO₂	36N—39H…62O	-0.735(+0.003)	—	—	0.459(+0.015)	-0.892(-0.106)
4SO₂	36N—39H…57O	-0.733(+0.005)	—	—	0.456(+0.012)	-0.878(-0.092)
4SO₂	36N—38H…62O	—	—	0.475(-0.012)	—	-0.902(-0.116)
5SO₂	36N—39H…56O	-0.733(+0.005)	—	—	0.469(+0.025)	-0.915(-0.129)
5SO₂	36N—37H…60O	—	0.445(+0.030)	—	—	-0.878(-0.092)
6SO₂	36N—39H…62O	-0.728(+0.010)	—	—	0.442(-0.002)	—
	36N—37H…56O	—	0.470 (+0.055)	—	—	-0.827(-0.041)
	36N—37H…59O	—	—	—	—	-0.895(-0.109)

构型	化学键	电荷分布/e
构型	化学键	20N	21H	22H	23H	O
SO₂	S—O	—	—	—	—	-0.786
[HHexam][TFSA]	20N—21H	-0.737	0.441	—	—	—
	20N—22H	—	—	0.485	—	—
	20N—23H	—	—	—	0.413	—
1SO₂	20N—21H…41O	-0.742(-0.005)	0.454(+0.013)	—	—	-0.891(-0.105)
2SO₂	20N—21H…44O	-0.749(-0.012)	0.450(+0.009)	—	—	-0.885(-0.099)
2SO₂	20N—23H…40O	—	—	—	0.446(+0.033)	-0.881(-0.095)
3SO₂	20N—21H…43O	-0.746 (-0.009)	0.453(+0.012)	—	—	-0.851(-0.065)
	20N—21H…47O	—	—	—	—	-0.870(-0.084)
	20N—23H…40O	—	—	—	0.450(+0.037)	-0.879(-0.093)
4SO₂	20N—21H…41O	-0.747 (-0.010)	0.450(+0.009)	—	—	-0.899(-0.113)
	20N—21H…44O	—	—	—	—	-0.835(-0.049)
	20N—23H…47O	—	0.458(+0.017)	—	—	-0.866(-0.080)

DFT and COSMO-RS theoretical analysis of SO₂ absorption by polyamines type ionic liquids

基于DFT和COSMO-RS理论研究多元胺型离子液体吸收SO₂气体

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项目	弱	中	强	PILs-nSO₂构型	强度
H∙∙∙Y/nm	>0.22	0.15~0.22	0.12~0.15	0.10~0.26	中等
X—H vs H…Y	X—H≪H…Y	X—H˂H…Y	X—H≈H…Y	N—H˂H…O	中等
电子密度值ρ_c	0.02~0.002	0.02~0.05	>0.05	0.027~0.084	中等
二阶微扰能 E⁽²⁾/(kJ/mol)	<29	29~150	>150	29~71	中等
氢键能 E_HB/(kJ/mol)	<16	16~62	62~167	30~85	中等

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