Acta Phys. -Chim. Sin. ›› 2021, Vol. 37 ›› Issue (10): 2002021.doi: 10.3866/PKU.WHXB202002021
• ARTICLE • Previous Articles Next Articles
Zhiwei Wu1,2, Weilu Ding1, Yaqin Zhang1, Yanlei Wang1, Hongyan He1,3,*()
Received:
2020-02-19
Accepted:
2020-04-06
Published:
2020-04-10
Contact:
Hongyan He
E-mail:hyhe@ipe.ac.cn
About author:
Hongyan He, Email: hyhe@ipe.ac.cn; Tel.: +86-10-82544875Supported by:
MSC2000:
Zhiwei Wu, Weilu Ding, Yaqin Zhang, Yanlei Wang, Hongyan He. Interaction and Mechanism between Imidazolium Ionic Liquids and the Zwitterionic Amino Acid Tyr: a DFT Study[J].Acta Phys. -Chim. Sin., 2021, 37(10): 2002021.
"
Complex | H-bond | Distance/nm | Angle/(°) | ΔEIon-Tyr/(kJ·mol-1) |
C4-3mim-Tyr | C2-H…OCOO | 0.233 | 155.0 | -44.96 |
C4-2mim-Tyr | N3-H…OCOO | 0.168 | 174.7 | -57.31 |
C12-3mim-Tyr | C2-H…OCOO | 0.226 | 151.3 | -64.23 |
CAlkyl-H…OOH | 0.270 | 132.7 | N/A | |
C12-2mim-Tyr | N3-H…OCOO | 0.169 | 168.9 | -61.14 |
BF4-Tyr | NTyr-H…F1 | 0.252 | 106.9 | -31.75 |
NTyr-H…F2 | 0.190 | 161.8 | N/A | |
CAmino-H…F1 | 0.249 | 124.6 | N/A |
"
Ion-Tyr | H-bond | ρBCP/(a.u.) | ▽2ρBCP/(a.u.) | HBCP/(10-3 a.u.) |
C4-3mim-Tyr | C2-H…OCOO | 0.011 | 0.039 | 1.437 |
C4-2mim-Tyr | N3-H…OCOO | 0.047 | 0.137 | -5.634 |
C12-3mim-Tyr | C2-H…OCOO | 0.014 | 0.047 | 1.626 |
CAlkyl-H…OOH | 0.007 | 0.021 | 0.491 | |
C12-2mim-Tyr | N3-H…OCOO | 0.045 | 0.138 | -4.675 |
BF4-Tyr | NTyr-H…F1 | N/A | N/A | N/A |
NTyr-H…F2 | 0.023 | 0.098 | 2.025 | |
CAmino-H…F1 | 0.008 | 0.031 | 1.049 |
"
ILs-Tyr | H-bond | ρBCP/(a.u.) | ▽2ρBCP/ (a.u.) | HBCP/(10-3 a.u.) |
[C4-3mim][BF4]-Ty | C2-H…OCOO | 0.011 | 0.035 | 1.300 |
NTyr-H…F1 | 0.011 | 0.045 | 1.462 | |
NTyr-H…F1 | N/A | N/A | N/A | |
NTyr-H…F2 | 0.022 | 0.093 | 2.007 | |
[C4-2mim][BF4]-Tyr | N3-H…OCOO | 0.050 | 0.141 | -7.241 |
NTyr-H…F1 | 0.027 | 0.115 | 1.922 | |
CBen-H…F2 | 0.006 | 0.022 | 0.867 | |
CBen-H…F3 | 0.008 | 0.030 | 0.995 | |
[C12-3mim][BF4]-Tyr | C2-H…Ocoo | 0.007 | 0.023 | 0.556 |
CAlkyl-H…OOH | 0.013 | 0.043 | 1.455 | |
NTyr-H…F2 | 0.022 | 0.091 | 2.022 | |
NTyr-H…F1 | N/A | N/A | N/A | |
NTyr-H…F1 | N/A | N/A | N/A | |
CBen-H…F1 | 0.007 | 0.028 | 1.015 | |
[C12-2mim][BF4]-Tyr | N3-H…OCOO | 0.047 | 0.137 | -5.678 |
NTyr-H…F1 | 0.024 | 0.100 | 1.959 | |
NTyr-H…F2 | N/A | N/A | N/A |
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