Quantum chemical calculations of a novel Specie–Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol

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dc.creatorPandey, Anoop Kumar
dc.creatorSingh, Vijay
dc.creatorDwivedi, Apoorva
dc.date2020-09-03T07:46:11Z
dc.date2020-09-03T07:46:11Z
dc.date2020
dc.date.accessioned2022-10-20T13:09:16Z
dc.date.available2022-10-20T13:09:16Z
dc.descriptionAbstract. The full-text article is available at https://content.iospress.com/articles/journal-of-computational-methods-in-sciences-and-engineering/jcm200032
dc.descriptionAt Nano-scale level, innovative biomedical techniques are developed in advanced drug delivery systems and targeted Nano-therapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies geometry and the stability of Boron Nano-Bucket (B16 Cluster of Bucket Shape) and B15-Li complex by using computational modelling methods. The equilibrium geometry of Boron Nano-Bucket and BNB-Li complex in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis set. The frontier orbital HOMO-LUMO gap, Chemical Softness, Chemical Hardness have also been calculated to understand its complete Chemical Properties. In this study, we have also performed BNB-Li complex interaction with drug Resorcinol. The binding character interactive species have been determined by NBO and AIM analysis. From these studies, we can say that BNB and BNB-Li complex may also potentially able to stabilize ions around their structure like Carbon Nano Niddle (CNN) in future. The polar characteristics of CNN and their ability to carry ionic species, Li doped Boron Nano-Bucket might be suitable to act as drug carrier through nonpolar biologic media.
dc.identifierPandey, A. K., Singh, V., & Dwivedi, A. (2020). Quantum chemical calculations of a novel Specie–Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol. Journal of Computational Methods in Sciences and Engineering, (Preprint), 1-12.
dc.identifierDOI: 10.3233/JCM-200032
dc.identifierhttp://hdl.handle.net/20.500.12661/2469
dc.identifier.urihttp://hdl.handle.net/20.500.12661/2469
dc.languageen
dc.publisherIOS Press
dc.subjectQuantum chemical calculations
dc.subjectResorcinol
dc.subjectNano-scale level
dc.subjectBoron Nano-Bucket
dc.subjectCarbon Nano Niddle
dc.subjectBNB
dc.subjectCNN
dc.subjectNano-therapy
dc.subjectDrug Resorcinol
dc.subjectB15-Li
dc.subjectB16
dc.titleQuantum chemical calculations of a novel Specie–Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol
dc.titleJournal of Computational Methods in Sciences and Engineering
dc.typeArticle

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