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Article

Computational Exploration of Functionalized Rhombellanes: Building Blocks and Double-Shell Structures

1
Department of Chemistry and Chemical Engineering, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany J. street 11, RO-400028 Cluj-Napoca, Romania
2
Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-096 Bydgoszcz, Poland
*
Author to whom correspondence should be addressed.
Symmetry 2020, 12(3), 343; https://doi.org/10.3390/sym12030343
Received: 30 January 2020 / Revised: 17 February 2020 / Accepted: 18 February 2020 / Published: 1 March 2020
(This article belongs to the Special Issue Applied Designs in Chemical Structures with High Symmetry)
Double-shell covalent assemblies with the framework of the cube–rhombellane were recently proposed as potential drug delivery systems. Their potential to encapsulate guest molecules combined with appropriate surface modifications show great promise to meet the prerequisites of a drug carrier. This work reports the molecular design of such clusters with high molecular symmetry, as well as the evaluation of the geometric and electronic properties using density functional theory. The computational studies of the double-shell assemblies and their corresponding building blocks were conducted using the B3LYP/6-31G(d,p) method as implemented in Gaussian 09. The results show that the assembly of the building blocks is energetically favorable, leading to clusters with higher stability than the corresponding shell fragments, with large HOMO–LUMO gap values. In case of aromatic systems, interlayer stacking interactions between benzene rings contribute to the molecular geometry and stability. During geometry optimization the clusters preserve the high molecular symmetry of the building blocks. View Full-Text
Keywords: double-shell structures; DFT; cube–rhombellanes; covalent assembly; van der Waals interaction; drug delivery double-shell structures; DFT; cube–rhombellanes; covalent assembly; van der Waals interaction; drug delivery
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MDPI and ACS Style

Nagy, K.; Szefler, B.; Nagy, C.L. Computational Exploration of Functionalized Rhombellanes: Building Blocks and Double-Shell Structures. Symmetry 2020, 12, 343. https://doi.org/10.3390/sym12030343

AMA Style

Nagy K, Szefler B, Nagy CL. Computational Exploration of Functionalized Rhombellanes: Building Blocks and Double-Shell Structures. Symmetry. 2020; 12(3):343. https://doi.org/10.3390/sym12030343

Chicago/Turabian Style

Nagy, Katalin, Beata Szefler, and Csaba L. Nagy. 2020. "Computational Exploration of Functionalized Rhombellanes: Building Blocks and Double-Shell Structures" Symmetry 12, no. 3: 343. https://doi.org/10.3390/sym12030343

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