{"title":"连续介质环境对液晶分子络合物形成的影响","authors":"T. Andreeva, M. Bedrina","doi":"10.1109/VMNEYR.2016.7880399","DOIUrl":null,"url":null,"abstract":"DFT B3LYP/6-31G method and polarizable continuum model (PCM) were used for the study of dimers and trimers 4-cyano-4′-n-pentylbiphenyl molecule (CB5) in various solvents. It was shown that there are changes of structure and vibrational spectra of molecules CB5.","PeriodicalId":407958,"journal":{"name":"2016 Young Researchers in Vacuum Micro/Nano Electronics (VMNE-YR)","volume":"220 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2016-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The influence of the continuum environment on molecular complexes formed by liquid crystals\",\"authors\":\"T. Andreeva, M. Bedrina\",\"doi\":\"10.1109/VMNEYR.2016.7880399\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"DFT B3LYP/6-31G method and polarizable continuum model (PCM) were used for the study of dimers and trimers 4-cyano-4′-n-pentylbiphenyl molecule (CB5) in various solvents. It was shown that there are changes of structure and vibrational spectra of molecules CB5.\",\"PeriodicalId\":407958,\"journal\":{\"name\":\"2016 Young Researchers in Vacuum Micro/Nano Electronics (VMNE-YR)\",\"volume\":\"220 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2016-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2016 Young Researchers in Vacuum Micro/Nano Electronics (VMNE-YR)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/VMNEYR.2016.7880399\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2016 Young Researchers in Vacuum Micro/Nano Electronics (VMNE-YR)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/VMNEYR.2016.7880399","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The influence of the continuum environment on molecular complexes formed by liquid crystals
DFT B3LYP/6-31G method and polarizable continuum model (PCM) were used for the study of dimers and trimers 4-cyano-4′-n-pentylbiphenyl molecule (CB5) in various solvents. It was shown that there are changes of structure and vibrational spectra of molecules CB5.