{"title":"纳米配合物CCl4…Cr(AcacCl)3的结构和电子性质——基于振动谱的证据","authors":"S.N. Slabzhennikov, L.A. Kuarton, O.B. Ryabchenko","doi":"10.1016/j.phpro.2017.01.012","DOIUrl":null,"url":null,"abstract":"<div><p>In order to specify influence of intermolecular interaction on IR spectrum of interacting species, an investigation of a process CCl<sub>4</sub> + Сr(АcacCl)<sub>3</sub> → CCl<sub>4</sub>…Сr(АcacCl)<sub>3</sub> has been performed by means of Hartree–Fock–Roothaan method in MIDI basis set with p- and d- polarization functions. An estimation of intermolecular interaction in geometrical parameters, electron density function both between interacting particles and inside themselves, frequencies and intensities of normal modes has been carried out. Chemical bonds with the most significant shifts of characteristics under formation of nano-complex CCl<sub>4</sub>…Сr(АcacCl)<sub>3</sub> have been noted.</p></div>","PeriodicalId":20407,"journal":{"name":"Physics Procedia","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.phpro.2017.01.012","citationCount":"0","resultStr":"{\"title\":\"Structure and Electronic Properties of Nano-complex CCl4…Cr(AcacCl)3 on Evidence Derived from Vibrational Spectroscopy\",\"authors\":\"S.N. Slabzhennikov, L.A. Kuarton, O.B. Ryabchenko\",\"doi\":\"10.1016/j.phpro.2017.01.012\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In order to specify influence of intermolecular interaction on IR spectrum of interacting species, an investigation of a process CCl<sub>4</sub> + Сr(АcacCl)<sub>3</sub> → CCl<sub>4</sub>…Сr(АcacCl)<sub>3</sub> has been performed by means of Hartree–Fock–Roothaan method in MIDI basis set with p- and d- polarization functions. An estimation of intermolecular interaction in geometrical parameters, electron density function both between interacting particles and inside themselves, frequencies and intensities of normal modes has been carried out. Chemical bonds with the most significant shifts of characteristics under formation of nano-complex CCl<sub>4</sub>…Сr(АcacCl)<sub>3</sub> have been noted.</p></div>\",\"PeriodicalId\":20407,\"journal\":{\"name\":\"Physics Procedia\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2017-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.phpro.2017.01.012\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physics Procedia\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1875389217300123\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics Procedia","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1875389217300123","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Structure and Electronic Properties of Nano-complex CCl4…Cr(AcacCl)3 on Evidence Derived from Vibrational Spectroscopy
In order to specify influence of intermolecular interaction on IR spectrum of interacting species, an investigation of a process CCl4 + Сr(АcacCl)3 → CCl4…Сr(АcacCl)3 has been performed by means of Hartree–Fock–Roothaan method in MIDI basis set with p- and d- polarization functions. An estimation of intermolecular interaction in geometrical parameters, electron density function both between interacting particles and inside themselves, frequencies and intensities of normal modes has been carried out. Chemical bonds with the most significant shifts of characteristics under formation of nano-complex CCl4…Сr(АcacCl)3 have been noted.
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