None Shatha Raheem Helal Alhimidi, None Manal A. Mohammed Al-Jabery, None Nadia Ezzat Alkurbasy, None Muhsen Abood Muhsen Al-Ibadi
{"title":"三锇原子团簇中金属-金属和金属-非金属键的QTAIM分析","authors":"None Shatha Raheem Helal Alhimidi, None Manal A. Mohammed Al-Jabery, None Nadia Ezzat Alkurbasy, None Muhsen Abood Muhsen Al-Ibadi","doi":"10.36329/jkcm/2023/v2.i10.12523","DOIUrl":null,"url":null,"abstract":"Electron density of the interaction of the compound's chemical bonding has been computed using topological analysis. The findings suggest that Os-Os, Os-N, and Os-H bonds have experienced bond critical points (BCP) with corresponding bonds paths (BP). The presence of N-C bridging atoms is significantly impacted by electron density of Os2-Os3 bond distribution therefore no critical point found and bond path. So, due to their positive electron density (b), negative laplacian 2(b), and positive the total energy density H(b) values, the Os-NC, Os-H, and Os-CO bonds all have transit closed-shell topological properties.","PeriodicalId":489104,"journal":{"name":"Journal of Kufa for Chemical Sciences","volume":"120 10","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2023-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"QTAIM analysis for Metal - Metal and Metal- Non-metal Bonds in Tri-Osmium cluster\",\"authors\":\"None Shatha Raheem Helal Alhimidi, None Manal A. Mohammed Al-Jabery, None Nadia Ezzat Alkurbasy, None Muhsen Abood Muhsen Al-Ibadi\",\"doi\":\"10.36329/jkcm/2023/v2.i10.12523\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Electron density of the interaction of the compound's chemical bonding has been computed using topological analysis. The findings suggest that Os-Os, Os-N, and Os-H bonds have experienced bond critical points (BCP) with corresponding bonds paths (BP). The presence of N-C bridging atoms is significantly impacted by electron density of Os2-Os3 bond distribution therefore no critical point found and bond path. So, due to their positive electron density (b), negative laplacian 2(b), and positive the total energy density H(b) values, the Os-NC, Os-H, and Os-CO bonds all have transit closed-shell topological properties.\",\"PeriodicalId\":489104,\"journal\":{\"name\":\"Journal of Kufa for Chemical Sciences\",\"volume\":\"120 10\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-11-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Kufa for Chemical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.36329/jkcm/2023/v2.i10.12523\",\"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 Kufa for Chemical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.36329/jkcm/2023/v2.i10.12523","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
QTAIM analysis for Metal - Metal and Metal- Non-metal Bonds in Tri-Osmium cluster
Electron density of the interaction of the compound's chemical bonding has been computed using topological analysis. The findings suggest that Os-Os, Os-N, and Os-H bonds have experienced bond critical points (BCP) with corresponding bonds paths (BP). The presence of N-C bridging atoms is significantly impacted by electron density of Os2-Os3 bond distribution therefore no critical point found and bond path. So, due to their positive electron density (b), negative laplacian 2(b), and positive the total energy density H(b) values, the Os-NC, Os-H, and Os-CO bonds all have transit closed-shell topological properties.