Spectroscopic and Structural Study of a New Conducting Pyrazolium Salt.

Karolina H. Markiewicz,Alina T. Dubis,Andrzej Gzella,Paweł Ławniczak,Adam Mizera,Andrzej Łapiński,Sylwia Zięba,Agata Piotrowska

doi:10.3390/molecules26154657

Abstract

The increase in conductivity with temperature in 1H-pyrazol-2-ium 2,6-dicarboxybenzoate monohydrate was analyzed, and the influence of the mobility of the water was discussed in this study. The electric properties of the salt were studied using the impedance spectroscopy method. WB97XD/6-311++G(d,p) calculations were performed, and the quantum theory of atoms in molecules (QTAiM) approach and the Hirshfeld surface method were applied to analyze the hydrogen bond interaction. It was found that temperature influences the spectroscopic properties of pyrazolium salt, particularly the carbonyl and hydroxyl frequencies. The influence of water molecules, connected by three-center hydrogen bonds with co-planar tetrameters, on the formation of structural defects is also discussed in this report.

Highlights

Solid proton conductors are attractive materials due to the possibility of their application as an electrolyte in fuel cells for portable electronics and transportation [1]
The main goal of this study is to extend the knowledge of a conductivity phenomenon within a new hydrated pyrazolium salt
We examined the conductive, thermal, and spectroscopic properties of the new proton conductor, 1H-pyrazol-2-ium 2,6-dicarboxybenzoate monohydrate with a maximum conductivity of 8.2 × 10−3 Sm−1 at 388 K

Summary

Introduction

Solid proton conductors are attractive materials due to the possibility of their application as an electrolyte in fuel cells for portable electronics and transportation [1]. These solid materials with good proton conductivity and negligible electronic conductivity are often referred to as solid electrolytes. There are many advantages of facilities using solid electrolytes as compared to liquid electrolytes [3,4]; for example, the only by-products of the reaction occurring in fuel cells based on solid electrolytes are water and heat This advantage allows the production of pollution-free electrochemical devices, such as the compact power batteries used in mobile and laptops

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