Negative thermal expansion and linear compressibility in 1H-imidazol-3-ium 2-hydroxybenzoate with a helical network of hydrogen bonds

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-03-27 DOI:10.1039/d4cp04519j

Sylwia Zieba, Alina Teresa Dubis, Michalina Rusek, Andrzej Katrusiak, Andrzej K. Gzella, Andrzej Lapinski

{"title":"Negative thermal expansion and linear compressibility in 1H-imidazol-3-ium 2-hydroxybenzoate with a helical network of hydrogen bonds","authors":"Sylwia Zieba, Alina Teresa Dubis, Michalina Rusek, Andrzej Katrusiak, Andrzej K. Gzella, Andrzej Lapinski","doi":"10.1039/d4cp04519j","DOIUrl":null,"url":null,"abstract":"1H-imidazol-3-ium-2-hydroxybenzoate (imidazolium salicylate or SalImi) is an organic molecular crystal with helical hydrogen-bonded network. Crystallographic structure and quantum theory of atoms in molecule calculations are used to analyse the helical structure parameters. Negative area and negative linear temperature expansion range from 300 to 180 K and 180 to 100 K, respectively. Hydrogen bonding coupling below 180 K is associated with the temperature change in crystal behaviour. The crystal displays negative linear compressibility in the a-direction. The negative temperature expansion and negative linear compressibility are described by the \"helical\" mechanism. X-ray diffraction and vibrational spectroscopy were used for the structural and macroscopic analysis. The paper presents an analysis of the crystalline structure in the temperature range from 100 to 300 K and pressures from atmospheric to 2.27 GPa. In addition, the vibrational structure was analysed using Raman and infrared spectroscopy in the temperature range from 5 to 300 K and pressures from atmospheric to 3.56 GPa.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"18 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp04519j","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

1H-imidazol-3-ium-2-hydroxybenzoate (imidazolium salicylate or SalImi) is an organic molecular crystal with helical hydrogen-bonded network. Crystallographic structure and quantum theory of atoms in molecule calculations are used to analyse the helical structure parameters. Negative area and negative linear temperature expansion range from 300 to 180 K and 180 to 100 K, respectively. Hydrogen bonding coupling below 180 K is associated with the temperature change in crystal behaviour. The crystal displays negative linear compressibility in the a-direction. The negative temperature expansion and negative linear compressibility are described by the "helical" mechanism. X-ray diffraction and vibrational spectroscopy were used for the structural and macroscopic analysis. The paper presents an analysis of the crystalline structure in the temperature range from 100 to 300 K and pressures from atmospheric to 2.27 GPa. In addition, the vibrational structure was analysed using Raman and infrared spectroscopy in the temperature range from 5 to 300 K and pressures from atmospheric to 3.56 GPa.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.