PCM Study of Bond Dissociation Energies of the S–NO Bond: A DFT Study

被引：0

作者：

Xiao-Hong Li

Hong-Ling Cui

Xian-Zhou Zhang

机构：

[1] Henan University of Science and Technology,College of Physics and Engineering

[2] Henan University of Science and Technology,Luoyang Key Laboratory of Photoelectric Functional Materials

[3] Henan Normal University,College of Physics and Information Engineering

来源：

Journal of Solution Chemistry | 2013年 / 42卷

关键词：

Density functional theory; Polarized continuum model; SNAP-two peptides; Bond dissociation energy; Solvent effect;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Quantum chemical calculations are used to estimate the equilibrium S–NO bond dissociation energies (BDEs) for seven S-nitro-N-acetyl-d,l-penicillamine dipeptides (SNAP-two peptides) in acetonitrile solution. These compounds were studied by employing the hybrid density functional theory (B3LYP, B3P86 and B3PW91) methods together with the 6-31G** basis set. The obtained results are compared with available experimental results. It is demonstrated that B3PW91 method is the best method to compute the bond dissociation energies of SNAP-two peptides. The substituent and solvent effects of the S–NO BDEs are further analyzed. The results show that S–NO BDE increases with the increment of isoelectric points of substituted groups. In addition, the S–NO BDE decreases due to the inclusion of solvent effects. Furthermore, SNAP-two peptides and the other NO-donors are compared.

引用

页码：1221 / 1228

页数：7

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