{"title":"核磁共振量子化学方法研究K- 5 -羟色胺结构","authors":"Mücahit Yilmaz, Hanifi Kebiroglu","doi":"10.54565/jphcfum.1201785","DOIUrl":null,"url":null,"abstract":"In this study, the K- Serotonin structure formed by adding potassium to Serotonin (5-HT) was investigated by quantum chemical methods. 5-hydroxytryptamine is a neurotransmitter that affects mood, making people feel happy and energetic. 5-HT and 5-HT-potassium were optimized with some base sets to find the optimal band gap using the density function theory (DFT) and Hartree-Fock (HF) method. The most suitable DFT/LanL2DZ was selected for the structure with and without additives. By calculating the values for 5-HT and K-5-HT, the effects of potassium on 5-HT binding were compared.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"23 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigation of K- Serotonin Structure Using Nuclear Magnetic Resonance by Quantum Chemical Methods\",\"authors\":\"Mücahit Yilmaz, Hanifi Kebiroglu\",\"doi\":\"10.54565/jphcfum.1201785\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this study, the K- Serotonin structure formed by adding potassium to Serotonin (5-HT) was investigated by quantum chemical methods. 5-hydroxytryptamine is a neurotransmitter that affects mood, making people feel happy and energetic. 5-HT and 5-HT-potassium were optimized with some base sets to find the optimal band gap using the density function theory (DFT) and Hartree-Fock (HF) method. The most suitable DFT/LanL2DZ was selected for the structure with and without additives. By calculating the values for 5-HT and K-5-HT, the effects of potassium on 5-HT binding were compared.\",\"PeriodicalId\":196782,\"journal\":{\"name\":\"Journal of Physical Chemistry and Functional Materials\",\"volume\":\"23 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-11-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physical Chemistry and Functional Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.54565/jphcfum.1201785\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Chemistry and Functional Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.54565/jphcfum.1201785","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Investigation of K- Serotonin Structure Using Nuclear Magnetic Resonance by Quantum Chemical Methods
In this study, the K- Serotonin structure formed by adding potassium to Serotonin (5-HT) was investigated by quantum chemical methods. 5-hydroxytryptamine is a neurotransmitter that affects mood, making people feel happy and energetic. 5-HT and 5-HT-potassium were optimized with some base sets to find the optimal band gap using the density function theory (DFT) and Hartree-Fock (HF) method. The most suitable DFT/LanL2DZ was selected for the structure with and without additives. By calculating the values for 5-HT and K-5-HT, the effects of potassium on 5-HT binding were compared.
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