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Special Issue "Covalent and Noncovalent Interactions in Crystal Chemistry II"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: 31 January 2024 | Viewed by 742

Special Issue Editors

National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
Interests: crystal chemistry; crystallization process; molecular simulation; crystal structure; molecular interactions
Special Issues, Collections and Topics in MDPI journals
National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
Interests: polymorph; crystal engineering; functional crystal material
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Covalent and noncovalent interactions are of vital importance in crystal chemistry, defining the principles underlying the self-assembly of molecules and the crystallization process. Noncovalent interactions, such as hydrogen bonds, halogen bonds, and CH···π and π···π interactions, dictate how molecules recognize each other and interact with their surroundings, and how they ultimately pack together into crystals. Covalent interactions, however, affect the assembly process in two ways. On one hand, molecular configuration and typical functional groups can be modified through covalent interaction control, which further results in a change in the noncovalent interactions in the assemblies and crystals. On the other hand, it has been possible covalently link the molecules in two- and three-dimensional (2D and 3D) organic structures, such as, for example, in metal–organic frameworks (MOFs) and covalent organic frameworks (COFs). Enhancing our knowledge of covalent and noncovalent interactions is crucial for explaining phenomena such as self-assembly, chemical reactivity, and crystallization.

Recently, significant progress has been made in the experimental and theoretical analysis of the influences of covalent and noncovalent interactions on crystal chemistry. A large quantity of advanced analysis methods, together with molecular simulation, have been applied for monitoring the assembly of the molecules, in which it was found that covalent and noncovalent interactions are critical factors influencing the packing mode of the molecules. The explanation for the regulating effect of these interactions on the crystal structure adjustment and crystal chemistry has always been a long-standing objective. The present Special Issue, entitled “Covalent and Noncovalent Interactions in Crystal Chemistry”, invites status reports summarizing the progress achieved in recent years.

Dr. Ting Wang
Dr. Xin Huang
Guest Editors

Manuscript Submission Information

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Keywords

  • covalent and noncovalent interactions
  • crystal chemistry
  • molecular recognition and assembly
  • crystal structure
  • crystal engineering

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Published Papers (1 paper)

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Research

16 pages, 5646 KiB  
Article
Halogen Bonding in Sulphonamide Co-Crystals: X···π Preferred over X···O/N?
Molecules 2023, 28(15), 5910; https://doi.org/10.3390/molecules28155910 - 06 Aug 2023
Viewed by 589
Abstract
Sulphonamides have been one of the major pharmaceutical compound classes since their introduction in the 1930s. Co-crystallisation of sulphonamides with halogen bonding (XB) might lead to a new class of pharmaceutical-relevant co-crystals. We present the synthesis and structural analysis of seven new co-crystals [...] Read more.
Sulphonamides have been one of the major pharmaceutical compound classes since their introduction in the 1930s. Co-crystallisation of sulphonamides with halogen bonding (XB) might lead to a new class of pharmaceutical-relevant co-crystals. We present the synthesis and structural analysis of seven new co-crystals of simple sulphonamides N-methylbenzenesulphonamide (NMBSA), N-phenylmethanesulphonamide (NPMSA), and N-phenylbenzenesulphonamide (BSA), as well as of an anti-diabetic agent Chlorpropamide (CPA), with the model XB-donors 1,4-diiodotetrafluorobenzene (14DITFB), 1,4-dibromotetrafluorobenzene (14DBTFB), and 1,2-diiodotetrafluorobenzene (12DITFB). In the reported co-crystals, X···O/N bonds do not represent the most common intermolecular interaction. Against our rational design expectations and the results of our statistical CSD analysis, the normally less often present X···π interaction dominates the crystal packing. Furthermore, the general interaction pattern in model sulphonamides and the CPA multicomponent crystals differ, mainly due to strong hydrogen bonds blocking possible interaction sites. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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