{"title":"多孔有机纳米笼 CC1 对 H2S、SF6、SF4、SOCl2 和 SO2 的奇特捕集行为；DFT 观点","authors":"Sadia Rani , Riaz Hussain , Samina Aslam , Sehrish Sarfaraz , Ajaz Hussain , Muhammad Durair Sajjad Haider , Mirza Arfan Yawer , Muhammad Imran , Khurshid Ayub","doi":"10.1016/j.comptc.2024.114898","DOIUrl":null,"url":null,"abstract":"<div><div>The current study explores the trapping of harmful gases using porous organic cage CC1, a covalently bound imine cage with accessible voids. Using WB97XD/6-311G(d, p) theory level, the research computes CC1 and its complexes with pollutants like H<sub>2</sub>S, SF<sub>6</sub>, SF<sub>4</sub>, SOCl<sub>2</sub>, and SO<sub>2</sub>. DOS and FMO analyses are performed at DFT/ B3LYP/6-311G(d, p) theoretical level. Interaction energy, NCI, QTAIM, EDD, NBO, charge dissociation, FMO, DOS, and MEP studies provide a detailed insight into the analytes@CC1 complexation. Interaction energies (−4.49 to −0.34 eV) show strong trapping of SOCl<sub>2</sub> and SF<sub>4</sub> while, slight trapping of H<sub>2</sub>S within the cavity of CC1. Thermodynamic parameters confirm these findings. Analyses (NCI, QTAIM) indicate strong non-covalent interactions, especially for SOCl<sub>2</sub> and SF<sub>4</sub>. NBO analysis reveals charge transfer from analytes to the cage, except for H<sub>2</sub>S. EDD analysis is also implemented to verify NBO charge transfer. This study highlights CC1′s peculiar trapping behaviour for the considered analytes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114898"},"PeriodicalIF":3.0000,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Peculiar trapping behavior of porous organic nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective\",\"authors\":\"Sadia Rani , Riaz Hussain , Samina Aslam , Sehrish Sarfaraz , Ajaz Hussain , Muhammad Durair Sajjad Haider , Mirza Arfan Yawer , Muhammad Imran , Khurshid Ayub\",\"doi\":\"10.1016/j.comptc.2024.114898\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The current study explores the trapping of harmful gases using porous organic cage CC1, a covalently bound imine cage with accessible voids. Using WB97XD/6-311G(d, p) theory level, the research computes CC1 and its complexes with pollutants like H<sub>2</sub>S, SF<sub>6</sub>, SF<sub>4</sub>, SOCl<sub>2</sub>, and SO<sub>2</sub>. DOS and FMO analyses are performed at DFT/ B3LYP/6-311G(d, p) theoretical level. Interaction energy, NCI, QTAIM, EDD, NBO, charge dissociation, FMO, DOS, and MEP studies provide a detailed insight into the analytes@CC1 complexation. Interaction energies (−4.49 to −0.34 eV) show strong trapping of SOCl<sub>2</sub> and SF<sub>4</sub> while, slight trapping of H<sub>2</sub>S within the cavity of CC1. Thermodynamic parameters confirm these findings. Analyses (NCI, QTAIM) indicate strong non-covalent interactions, especially for SOCl<sub>2</sub> and SF<sub>4</sub>. NBO analysis reveals charge transfer from analytes to the cage, except for H<sub>2</sub>S. EDD analysis is also implemented to verify NBO charge transfer. This study highlights CC1′s peculiar trapping behaviour for the considered analytes.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1241 \",\"pages\":\"Article 114898\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-10-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24004377\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004377","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Peculiar trapping behavior of porous organic nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective
The current study explores the trapping of harmful gases using porous organic cage CC1, a covalently bound imine cage with accessible voids. Using WB97XD/6-311G(d, p) theory level, the research computes CC1 and its complexes with pollutants like H2S, SF6, SF4, SOCl2, and SO2. DOS and FMO analyses are performed at DFT/ B3LYP/6-311G(d, p) theoretical level. Interaction energy, NCI, QTAIM, EDD, NBO, charge dissociation, FMO, DOS, and MEP studies provide a detailed insight into the analytes@CC1 complexation. Interaction energies (−4.49 to −0.34 eV) show strong trapping of SOCl2 and SF4 while, slight trapping of H2S within the cavity of CC1. Thermodynamic parameters confirm these findings. Analyses (NCI, QTAIM) indicate strong non-covalent interactions, especially for SOCl2 and SF4. NBO analysis reveals charge transfer from analytes to the cage, except for H2S. EDD analysis is also implemented to verify NBO charge transfer. This study highlights CC1′s peculiar trapping behaviour for the considered analytes.
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