{"title":"高效相匹配查尔酮的单晶生长、表征、结构与NLO性质关系","authors":"H. R. Puranik, H. J. Ravindra","doi":"10.1063/1.5130258","DOIUrl":null,"url":null,"abstract":"A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property of BMC makes it a possible potential candidate for NLO device applications.A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property ...","PeriodicalId":20725,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS: ICAM 2019","volume":"115 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Single crystal growth, characterization, structure and NLO property relationship in an efficient phase matchable chalcone\",\"authors\":\"H. R. Puranik, H. J. Ravindra\",\"doi\":\"10.1063/1.5130258\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property of BMC makes it a possible potential candidate for NLO device applications.A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property ...\",\"PeriodicalId\":20725,\"journal\":{\"name\":\"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS: ICAM 2019\",\"volume\":\"115 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-10-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS: ICAM 2019\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/1.5130258\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS: ICAM 2019","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/1.5130258","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Single crystal growth, characterization, structure and NLO property relationship in an efficient phase matchable chalcone
A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property of BMC makes it a possible potential candidate for NLO device applications.A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10−30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property ...