Study on the Intermolecular Hydrogen Bonds of Tetrazole Based on Proton Conduction Mechanism
[1]Li Huiping,Yu Xiuli,Gao Pengjie,et al.Study on the Intermolecular Hydrogen Bonds of Tetrazole Based on Proton Conduction Mechanism[J].Journal of Zhengzhou University (Engineering Science),2016,37(03):27-31.[doi:10.13705/j.issn.1671-6833.2016.03.006]
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Journal of Zhengzhou University (Engineering Science)[ISSN
1671-6833/CN
41-1339/T] Volume:
37
Number of periods:
2016 03
Page number:
27-31
Column:
Public date:
2016-05-10
- Title:
- Study on the Intermolecular Hydrogen Bonds of Tetrazole Based on Proton Conduction Mechanism
- CLC:
- -
- Abstract:
- In order to investigate the relationship between proton conduction rate and intermolecular hydrogen bond strength of tetrazole system, the geometric structure optimization and frequency analysis of tetrazole dimer N4 CH2-N4CH3 at the level of B3 LYP/6-311++ G(2d,2p) were carried out by using density flooding theory, focusing on the structure, energy, natural bond orbital (NBO) and The QST2 method was used to study the dynamic processes of proton transfer in the eight dimer interrogations at the B3LYP/6-31+ G(d) level, and six filtered states were found and their transfer energy barriers were calculated. The results showed that tetrazole and protonated tetrazole cations formed the dimer N4CH2-N4CH3 with strong intermolecular interactions through N...H-N hydrogen bonding, and the N...H-N hydrogen bonding exhibited obvious red-shift characteristics; N ...H-N hydrogen bonding interaction stabilization energy is mainly the interaction between the lone pair electron orbital of N atom and the anti-bonding orbital of N-H bond; N...H-N hydrogen bonding strength is the main factor affecting the size of proton transfer energy barrier, i.e. directly affects the proton conduction rate in the tetrazolium system.
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