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题名: Multiple hydrogen-bonding interactions between macrocyclic triurea and F(-), Cl(-), Br(-), I(-) and NO(3)(-): a theoretical investigation
作者: Chen, YS ; Pan, XL ; Yan, H ; Tan, NH
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
关键词: SELECTIVE ANION COMPLEXATION ; SULFATE-BINDING PROTEIN ; SOLVATION FREE-ENERGY ; IEF-PCM MODEL ; AB-INITIO ; DISSOCIATION-CONSTANTS ; CONFORMATIONAL CONTROL ; SUCCESSIVE RESIDUES ; CRYSTAL-STRUCTURES ; MONOVALENT ANIONS
英文摘要: The binding behaviors of the 27-membered macrocyclic triurea 1 towards the five anions, F(-), Cl(-), Br(-), I(-) and NO(3)(-), through multiple hydrogen-bonding interactions, were investigated at the B3LYP/6-311++G(d,p)//B3LYP/6-31(1)++GG(d,p) (6-31(1)++GG(d,p) is a hybrid basis set; for more details see computational methods) level. Three binding modes (I, II, and III) were found for all the five anions in the gas phase, and seven structural parameters have been used to describe these binding modes. Binding mode I and II have similar binding geometries and their coordination number of anions is six. Binding mode III exhibits completely different binding characteristics and the coordination number is three except for NO(3)(-). Our calculation revealed that the binding strength of binding modes follows the trend, mode II > I > III, with the exception of F(-) complex. The binding affinity of anions in the gas phase goes in this order: F(-) > Cl(-) > NO(3)(-) > Br(-) > I(-). The changes in the binding affinity for all 15 urea-anion complexes under the influence of solvent environment were examined using the IEF-PCM continuum solvation model. Although the binding affinities are weakened substantially because of solvent effect, these drastic changes do not affect the affinity order in the gas phase. The experimentally observed affinity strength in chloroform, Cl > NO(3) > 4 Br , was confirmed by this work. Moreover, we found a high correlation between Delta E(bind) (1) and Delta E(In) (1,3-dimethylurea) for all three binding modes, implying that the affinity strength of 1 to these five anions is determined mainly by the proton-accepting ability of anions, not by steric effect.
出版日期: 2011
卷号: 13, 期号:16, 页码:7384-7395
语种: 英语
ISSN号: 1463-9076
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/14469
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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Recommended Citation:
Chen, YS; Pan, XL; Yan, H; Tan, NH.Multiple hydrogen-bonding interactions between macrocyclic triurea and F(-), Cl(-), Br(-), I(-) and NO(3)(-): a theoretical investigation,PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(16):7384-7395
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