{"title":"基于红外光谱数据和量子化学计算的正磷酸水合物结构及H3PO4-H2O体系平衡组成","authors":"E. G. Tarakanova, V. D. Maiorov, I. S. Kislina","doi":"10.1134/S0022476624110015","DOIUrl":null,"url":null,"abstract":"<p>Composition, structure, energy parameters, and regions of existence of hydrate complexes formed in the H<sub>3</sub>PO<sub>4</sub>–H<sub>2</sub>O system are determined by IR spectroscopy and quantum chemical methods. It is established that dilute solutions up to the 1:5 molar component ratio contain hydrates bearing one orthophosphoric acid molecule. In solutions with H<sub>3</sub>PO<sub>4</sub>:H<sub>2</sub>O ≤ 1:6, the main structural unit is the H<sub>3</sub>PO<sub>4</sub>·6H<sub>2</sub>O complex with a completely filled first hydration shell. Concentrated solutions (1:4-1:0) contain H-bonded 2H<sub>3</sub>PO<sub>4</sub>·<i>n</i>H<sub>2</sub>O complexes (<i>n</i> = 1-8), each having a cycle of two acid molecules. Pure phosphoric acid is composed of the fragments of polymer chains made up of 2H<sub>3</sub>PO<sub>4</sub> dimers as the chain links. Changes in the IR spectra of H<sub>3</sub>PO<sub>4</sub>–H<sub>2</sub>O solutions in the whole concentration range are explained using the calculated data for the structure of mH<sub>3</sub>PO<sub>4</sub>·<i>n</i>H<sub>2</sub>O hydrates.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2121 - 2134"},"PeriodicalIF":1.2000,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structure of Orthophosphoric Acid Hydrates and Equilibrium Composition of the H3PO4–H2O System According to IR Spectroscopy Data and Quantum Chemical Calculations\",\"authors\":\"E. G. Tarakanova, V. D. Maiorov, I. S. Kislina\",\"doi\":\"10.1134/S0022476624110015\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Composition, structure, energy parameters, and regions of existence of hydrate complexes formed in the H<sub>3</sub>PO<sub>4</sub>–H<sub>2</sub>O system are determined by IR spectroscopy and quantum chemical methods. It is established that dilute solutions up to the 1:5 molar component ratio contain hydrates bearing one orthophosphoric acid molecule. In solutions with H<sub>3</sub>PO<sub>4</sub>:H<sub>2</sub>O ≤ 1:6, the main structural unit is the H<sub>3</sub>PO<sub>4</sub>·6H<sub>2</sub>O complex with a completely filled first hydration shell. Concentrated solutions (1:4-1:0) contain H-bonded 2H<sub>3</sub>PO<sub>4</sub>·<i>n</i>H<sub>2</sub>O complexes (<i>n</i> = 1-8), each having a cycle of two acid molecules. Pure phosphoric acid is composed of the fragments of polymer chains made up of 2H<sub>3</sub>PO<sub>4</sub> dimers as the chain links. Changes in the IR spectra of H<sub>3</sub>PO<sub>4</sub>–H<sub>2</sub>O solutions in the whole concentration range are explained using the calculated data for the structure of mH<sub>3</sub>PO<sub>4</sub>·<i>n</i>H<sub>2</sub>O hydrates.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"65 11\",\"pages\":\"2121 - 2134\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-12-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476624110015\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476624110015","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Structure of Orthophosphoric Acid Hydrates and Equilibrium Composition of the H3PO4–H2O System According to IR Spectroscopy Data and Quantum Chemical Calculations
Composition, structure, energy parameters, and regions of existence of hydrate complexes formed in the H3PO4–H2O system are determined by IR spectroscopy and quantum chemical methods. It is established that dilute solutions up to the 1:5 molar component ratio contain hydrates bearing one orthophosphoric acid molecule. In solutions with H3PO4:H2O ≤ 1:6, the main structural unit is the H3PO4·6H2O complex with a completely filled first hydration shell. Concentrated solutions (1:4-1:0) contain H-bonded 2H3PO4·nH2O complexes (n = 1-8), each having a cycle of two acid molecules. Pure phosphoric acid is composed of the fragments of polymer chains made up of 2H3PO4 dimers as the chain links. Changes in the IR spectra of H3PO4–H2O solutions in the whole concentration range are explained using the calculated data for the structure of mH3PO4·nH2O hydrates.
期刊介绍：
Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
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