卤素取代查尔酮衍生物的Nlo活性及计算讨论

IF 0.5 Q4 EDUCATION & EDUCATIONAL RESEARCH

Rasayan Journal of Chemistry Pub Date : 2023-01-01 DOI:10.31788/rjc.2023.1628276

V. S. Vadivoo, R. Balachander, P. Vijaya, C. Mythili

{"title":"卤素取代查尔酮衍生物的Nlo活性及计算讨论","authors":"V. S. Vadivoo, R. Balachander, P. Vijaya, C. Mythili","doi":"10.31788/rjc.2023.1628276","DOIUrl":null,"url":null,"abstract":"The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy techniques. Computational calculations were carried out for geometrical optimization of structure regards bond length, bond angle, and torsional angle estimated. The molecular properties of donor-acceptor electron delocalization (NBO), Electron density, and bond critical point are carryover in (AIM), the polar site of molecules is determined by (MEP), HOMO-LUMO, and the dipole moment was calculated by GAUSSUION-09 Package. The polarizability and first-order hyperpolarizability calculations derived from non-linear optical (NLO) properties for the synthesized compounds (1-4). The disc diffusion method was used to investigate the microbial activity of antibacterial and antifungal activity.","PeriodicalId":21063,"journal":{"name":"Rasayan Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.5000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"NLO ACTIVITY AND COMPUTATIONAL DISCUSSION OF HALOGEN-SUBSTITUTED CHALCONE DERIVATIVES\",\"authors\":\"V. S. Vadivoo, R. Balachander, P. Vijaya, C. Mythili\",\"doi\":\"10.31788/rjc.2023.1628276\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy techniques. Computational calculations were carried out for geometrical optimization of structure regards bond length, bond angle, and torsional angle estimated. The molecular properties of donor-acceptor electron delocalization (NBO), Electron density, and bond critical point are carryover in (AIM), the polar site of molecules is determined by (MEP), HOMO-LUMO, and the dipole moment was calculated by GAUSSUION-09 Package. The polarizability and first-order hyperpolarizability calculations derived from non-linear optical (NLO) properties for the synthesized compounds (1-4). The disc diffusion method was used to investigate the microbial activity of antibacterial and antifungal activity.\",\"PeriodicalId\":21063,\"journal\":{\"name\":\"Rasayan Journal of Chemistry\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Rasayan Journal of Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.31788/rjc.2023.1628276\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"EDUCATION & EDUCATIONAL RESEARCH\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Rasayan Journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.31788/rjc.2023.1628276","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"EDUCATION & EDUCATIONAL RESEARCH","Score":null,"Total":0}

引用次数: 0

摘要

合成了4个卤素取代查尔酮1-4，并用ft -红外、uv -可见、GC-MS和1D NMR (1H和13C)光谱技术对其进行了分析。根据估算的键长、键角和扭角，对结构进行几何优化计算。在(AIM)中保留了给受体电子离域(NBO)、电子密度和键临界点的分子性质，用(MEP)、HOMO-LUMO确定了分子的极性位置，用GAUSSUION-09 Package计算了偶极矩。从合成化合物的非线性光学性质(NLO)推导出极化率和一阶超极化率计算(1-4)。采用圆盘扩散法考察其抗菌和抗真菌活性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

NLO ACTIVITY AND COMPUTATIONAL DISCUSSION OF HALOGEN-SUBSTITUTED CHALCONE DERIVATIVES

The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy techniques. Computational calculations were carried out for geometrical optimization of structure regards bond length, bond angle, and torsional angle estimated. The molecular properties of donor-acceptor electron delocalization (NBO), Electron density, and bond critical point are carryover in (AIM), the polar site of molecules is determined by (MEP), HOMO-LUMO, and the dipole moment was calculated by GAUSSUION-09 Package. The polarizability and first-order hyperpolarizability calculations derived from non-linear optical (NLO) properties for the synthesized compounds (1-4). The disc diffusion method was used to investigate the microbial activity of antibacterial and antifungal activity.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Rasayan Journal of Chemistry Energy-Energy (all)

CiteScore

1.90

自引率

0.00%

发文量

196

期刊介绍： RASĀYAN Journal of Chemistry [RJC] signifies a confluence of diverse streams of chemistry to stir up the cerebral powers of its contributors and readers. By introducing the journal by this name, we humbly intent to provide an open platform to all researchers, academicians and readers to showcase their ideas and research findings among the people of their own fraternity and to share their vast repository of knowledge and information. The journal seeks to embody the spirit of enquiry and innovation to augment the richness of existing chemistry literature and theories. We also aim towards making this journal an unparalleled reservoir of information and in process aspire to inculcate and expand the research aptitude.