烟碱-水分子团簇NCT-(H_2O)_n(n=1～3)的理论研究
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摘要
在MP_2/6-311+G(d,p)//B_3LYP/6-311+G(d,p)水平下对NCT-(H_2O)_n(n=1～3)团簇进行理论计算,全优化得到体系的9种低能稳定构型。探讨了各构型的原子电荷布居、偶极矩、总能量、相对能量和总结合能。结果表明,烟碱与水分子形成强烈的分子间氢键相互作用,含相同水分子数目的团簇更易形成环状氢键,且形成环状氢键的团簇结合能更大。
Theoretical studies of nicotine-(water)_n(n=1-3) clusters have been studied at MP_2/6-311+G(d,p)//B_3LYP/6-311+G(d,p) level. Nine stable structures have been obtained. The mulliken atomic charges, the dipole moments, the total energies, the relative energies and the total binding energies have been investigated. The results show that the strong intermolecular hydrogen bonds have been formed between nicotine and water molecules. The cyclic hydrogen bonds have been formed easily for bonding the same number water. And the binding energy of the complex contained cyclic hydrogen bond is larger than the others.
Theoretical studies of nicotine-(water)_n(n=1-3) clusters have been studied at MP_2/6-311+G(d,p)//B_3LYP/6-311+G(d,p) level. Nine stable structures have been obtained. The mulliken atomic charges, the dipole moments, the total energies, the relative energies and the total binding energies have been investigated. The results show that the strong intermolecular hydrogen bonds have been formed between nicotine and water molecules. The cyclic hydrogen bonds have been formed easily for bonding the same number water. And the binding energy of the complex contained cyclic hydrogen bond is larger than the others.
引文
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[6]马超.几种氢键复合物体系分子间氢键理论研究[D].大连:大连海事大学,2015.
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