{"title":"Investigation of the molecular level interaction in [CH3OH-CH2X2] complexes (X = I, Br, and Cl) using matrix-isolation IR spectroscopy.","authors":"Shamik Chakraborty, Amrita Chakraborty, Sumit Kumar Agrawal","doi":"10.1002/asia.202401313","DOIUrl":null,"url":null,"abstract":"<p><p>The [CH3OH-CH2X2] (X = Cl, Br, and I) complexes have been studied to understand the tendency towards the formation of hydrogen bonds and halogen bonds. Three different types of interactions viz., C-X· · ·O, C-H· · ·O, and O-H· · ·X, are possible between the CH3OH and CH2X2. Experiments have been carried out in low-temperature N2 matrix using Fourier Transform Infrared spectroscopy. Electronic structure calculations have been performed to identify the possible binding motifs between CH2X2 and CH3OH. Formation of more than one complex has been confirmed in [CH3OH CH2X2] (X = Br and I) mixture, using the experimental and simulated IR spectra, whereas only one type of complex is found in [CH3OH CH2Cl2] mixture. Energy decomposition analysis, quantum theory of atoms in molecules, and non-covalent interaction analysis have been performed to understand the nature of interaction and the driving force for complexation under experimental conditions.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202401313"},"PeriodicalIF":3.5000,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry - An Asian Journal","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1002/asia.202401313","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Investigation of the molecular level interaction in [CH3OH-CH2X2] complexes (X = I, Br, and Cl) using matrix-isolation IR spectroscopy.
The [CH3OH-CH2X2] (X = Cl, Br, and I) complexes have been studied to understand the tendency towards the formation of hydrogen bonds and halogen bonds. Three different types of interactions viz., C-X· · ·O, C-H· · ·O, and O-H· · ·X, are possible between the CH3OH and CH2X2. Experiments have been carried out in low-temperature N2 matrix using Fourier Transform Infrared spectroscopy. Electronic structure calculations have been performed to identify the possible binding motifs between CH2X2 and CH3OH. Formation of more than one complex has been confirmed in [CH3OH CH2X2] (X = Br and I) mixture, using the experimental and simulated IR spectra, whereas only one type of complex is found in [CH3OH CH2Cl2] mixture. Energy decomposition analysis, quantum theory of atoms in molecules, and non-covalent interaction analysis have been performed to understand the nature of interaction and the driving force for complexation under experimental conditions.
期刊介绍：
Chemistry—An Asian Journal is an international high-impact journal for chemistry in its broadest sense. The journal covers all aspects of chemistry from biochemistry through organic and inorganic chemistry to physical chemistry, including interdisciplinary topics.
Chemistry—An Asian Journal publishes Full Papers, Communications, and Focus Reviews.
A professional editorial team headed by Dr. Theresa Kueckmann and an Editorial Board (headed by Professor Susumu Kitagawa) ensure the highest quality of the peer-review process, the contents and the production of the journal.
Chemistry—An Asian Journal is published on behalf of the Asian Chemical Editorial Society (ACES), an association of numerous Asian chemical societies, and supported by the Gesellschaft Deutscher Chemiker (GDCh, German Chemical Society), ChemPubSoc Europe, and the Federation of Asian Chemical Societies (FACS).
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