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Symmetry
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Symmetry in Molecular Aggregation
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Symmetry in Molecular Aggregation

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (31 October 2023) | Viewed by 3390

Special Issue Editor

Dr. Anatoly S. Buchelnikov

E-Mail Website
Guest Editor
Laboratory of Molecular and Cellular Biophysics, Sevastopol State University, 299053 Sevastopol, Russia
Interests: molecular biophysics; statistical thermodynamics; chemical physics

Special Issue Information

Dear Colleagues,

The ability to aggregate determines the key properties of molecular systems that find applications in molecular electronics, laser physics, supramolecular chemistry, advanced materials, numerous biochemical applications, etc. The key feature of this process is the formation of nanoscale aggregates, which modify the macroscopic physical properties of solute resulting in outcomes of practical importance ranging from the discovery of new perspective materials to treatment of human diseases.

Of particular interest are studies of the properties of molecular aggregates in terms of symmetry. For example, do the properties of intrinsically symmetric linear aggregates (ABABA or BAAB) differ from those of mutually symmetric ones (ABAA and AABA)? What are the properties of self-associates consisting of enantiomers? We invite chemists, physicists, mathematicians, biologists, and specialists in other related sciences to share their work for this Special Issue, which covers but is not limited to the questions described above.

Dr. Anatoly S. Buchelnikov
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Symmetry is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • aggregation
  • chirality
  • cluster
  • complexation
  • micelle
  • nanoparticles
  • non-covalent interactions
  • self-organization

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Published Papers (1 paper)

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Research

22 pages, 5514 KiB  
Article
Roles of Hydrogen, Halogen Bonding and Aromatic Stacking in a Series of Isophthalamides
by Islam Ali Osman, Vickie McKee, Christian Jelsch and John F. Gallagher
Symmetry 2023, 15(3), 738; https://doi.org/10.3390/sym15030738 - 16 Mar 2023
Cited by 1 | Viewed by 2975
Abstract
The synthesis and spectroscopic characterisation of six bis(5-X-pyridine-2-yl)isophthalamides (X = H, F, Br, Cl, I, NO2) are reported, together with five crystal structure analyses (for X = H, F to I). The isophthalamides span a range of conformations [...] Read more.
The synthesis and spectroscopic characterisation of six bis(5-X-pyridine-2-yl)isophthalamides (X = H, F, Br, Cl, I, NO2) are reported, together with five crystal structure analyses (for X = H, F to I). The isophthalamides span a range of conformations as syn/anti (H-DIP; I-DIP), anti/anti- (F-DIP; Br-DIP) and with both present in ratio 2:1 in Cl-DIP. The essentially isostructural F-DIP and Br-DIP molecules (using strong amide…amide interactions) aggregate into 2D molecular sheets that align with either F/H or Br atoms at the sheet surfaces (interfaces), respectively. Sheets are linked by weak C-H⋯F contacts in F-DIP and by Br⋯Br halogen bonding interactions as a ‘wall of bromines’ at the Br atom rich interfaces in Br-DIP. Cl-DIP is an unusual crystal structure incorporating both syn/anti and anti/anti molecular conformations in the asymmetric unit (Z’ = 3). The I-DIP•½(H2O) hemihydrate structure has a water molecule residing on a twofold axis between two I-DIPs and has hydrogen and N⋯I (Nc = 0.88) halogen bonding. The hydrate is central to an unusual synthon and involved in six hydrogen bonding interactions/contacts. Contact enrichment analysis on the Hirshfeld surface demonstrates that F-DIP, Cl-DIP and Br-DIP have especially over-represented halogen···halogen interactions. With the F-DIP, Cl-DIP and Br-DIP molecules having an elongated skeleton, the formation of layers of halogen atoms in planes perpendicular to the long unit cell axis occurs in the crystal packings. All six DIPs were analysed by ab initio calculations and conformational analysis; comparisons are made between their minimized structures and the five crystal structures. In addition, physicochemical properties are compared and assessed. Full article
(This article belongs to the Special Issue Symmetry in Molecular Aggregation)
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