Nonconventional Hydrogen Bonds between Silver Anion and Nucleobases: Size-Selected Anion Photoelectron Spectroscopy and Density Functional Calculations,The Journal of Physical Chemistry A

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Nonconventional Hydrogen Bonds between Silver Anion and Nucleobases: Size-Selected Anion Photoelectron Spectroscopy and Density Functional Calculations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-11-09 00:00:00 , DOI: 10.1021/acs.jpca.7b09428
Peng Wang _{1,

2} , Hong-Guang Xu _{1,

2} , Guo-Jin Cao _{1,

3} , Wen-Jing Zhang _{1,

2} , Xi-Ling Xu _{1,

2} , Wei-Jun Zheng _{1,

2}

Affiliation

We conducted combined gas-phase anion photoelectron spectroscopy and density functional theory studies on nucleobase-silver complexes. The most probable structures of the nucleobase-Ag^– complexes were determined by comparing the theoretical calculations with the experimental measurements. The vertical detachment energies (VDEs) of uracil-Ag^–, thymine-Ag^–, cytosine-Ag^–, and guanine-Ag^– were estimated to be 2.18 ± 0.08, 2.11 ± 0.08, 2.04 ± 0.08, and 2.20 ± 0.08 eV, respectively, based on their photoelectron spectra. Adenine-Ag^– has two isomers coexisting in the experiment; the experimental VDEs of the two isomers are 2.18 and 2.53 eV, respectively. In the most probable isomers of nucleobases-Ag^–, uracil, thymine, and cytosine interact with Ag^– anion via N–H···Ag and C–H···Ag hydrogen bonds, while adenine and guanine interact with Ag^– anion through two N–H···Ag hydrogen bonds. The N–H···Ag hydrogen bonds can be characterized as medium or strong hydrogen bonds. It is found that binding sites of the Ag anion to the nucleobases are affected by the deprotonation energies and the steric effects of two adjacent X–H groups.

中文翻译：

银阴离子和核碱基之间的非常规氢键：尺寸选择的阴离子光电子能谱和密度泛函计算

我们对核碱基-银配合物进行了气相阴离子光电子能谱和密度泛函理论研究。核碱基-Ag的最可能的结构^-复合物通过比较实验测量的理论计算来确定。垂直分离能量尿嘧啶的Ag（VDES）^-，胸腺嘧啶-银^-，胞嘧啶-银^-，和鸟嘌呤-银^-估计为2.18±0.08，2.11±0.08，2.04±0.08，和2.20±0.08电子伏特，分别基于它们的光电子能谱腺嘌呤-Ag ^–实验中同时存在两种异构体；两种异构体的实验VDE分别为2.18和2.53 eV。在核碱基-Ag的最可能的异构体^-，尿嘧啶，胸腺嘧啶和胞嘧啶有Ag相互作用^-经由N-H ... Ag和C-H···银氢键阴离子，而腺嘌呤和鸟嘌呤相互作用有Ag ^-阴离子通过两个NH-Ag氢键。N–H···Ag氢键的特征是中氢键或强氢键。发现银阴离子与核碱基的结合位点受到去质子能和两个相邻的X–H基团的空间效应的影响。

更新日期：2017-11-09

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