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Covalent and Noncovalent Interactions in Crystal Chemistry II
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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: closed (31 October 2024) | Viewed by 8345

Special Issue Editors

Dr. Ting Wang

E-Mail Website
Guest Editor
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
Dr. Xin Huang

E-Mail Website
Guest Editor
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

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Keywords

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

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Related Special Issue

Published Papers (6 papers)

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Research

15 pages, 5563 KiB  
Article
Design, Synthesis and Crystal Structure of a Novel Fluorescence Probe for Zn2+ Based on Pyrano[3,2-c] Carbazole
by Ziyin Xie, Qingwen Fang, Shuzhen Xiao, Jie Wang, Ping Lin, Chunmei Guo, Huihua Cao, Zhongping Yin, Lihong Dong and Dayong Peng
Molecules 2024, 29(22), 5454; https://doi.org/10.3390/molecules29225454 - 19 Nov 2024
Viewed by 321
Abstract
Zinc is a trace element, which plays an important role in many biological processes. The deficiency of zinc will lead to many diseases. Thus, it is of great significance to develop fast and efficient quantitative detection technology for zinc ions. In this study, [...] Read more.
Zinc is a trace element, which plays an important role in many biological processes. The deficiency of zinc will lead to many diseases. Thus, it is of great significance to develop fast and efficient quantitative detection technology for zinc ions. In this study, a novel fluorescence probe FP2 was designed for Zn2+ quantification based on pyrano[3,2-c] carbazole. The structure of FP2 was characterized by 1HNMR, 13CNMR, HRMS, and X-ray diffraction. In the HEPES buffer solution, FP2 is responsive to Zn2+ and greatly enhanced. The pH value and reaction time were investigated, and the optimum reaction conditions were determined as follows: the pH was 7~9 and the reaction time was longer than 24 min. Under the optimized conditions, the concentration of FP2 and Zn2+ showed a good linear relationship in the range of 0~10 μM, and the LOD was 0.0065 μmol/L. In addition, through the 1H NMR titration experiment, density functional theory calculation, and the job plot of FP2 with Zn2+ in the HEPES buffer solution, the binding mode of FP2 and Zn2+ was explained. Finally, the method of flame atomic absorption spectrometry (FAAS) and FP2 were used to detect the content of Zn2+ in the water extract of tea. The results showed that the FP2 method is more accurate than the FAAS method, which shows that the method described in this work could be used to detect the content of Zn2+ in practical samples and verify the practicability of this method. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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15 pages, 5427 KiB  
Article
Polymorph Screening of Core-Chlorinated Naphthalene Diimides with Different Fluoroalkyl Side-Chain Lengths
by Inês de Oliveira Martins, Marianna Marchini, Lucia Maini and Enrico Modena
Molecules 2024, 29(18), 4376; https://doi.org/10.3390/molecules29184376 - 14 Sep 2024
Viewed by 545
Abstract
In this work, naphthalenediimide (NDI) derivatives are widely studied for their semiconducting properties and the influence of the side-chain length on the crystal packing is reported, along with the thermal properties of three core-chlorinated NDIs with different fluoroalkyl side-chain lengths (CF3-NDI, [...] Read more.
In this work, naphthalenediimide (NDI) derivatives are widely studied for their semiconducting properties and the influence of the side-chain length on the crystal packing is reported, along with the thermal properties of three core-chlorinated NDIs with different fluoroalkyl side-chain lengths (CF3-NDI, C3F7-NDI and C4F9-NDI). The introduction of fluorinated substituents at the imide nitrogen and addition of strong electron-withdrawing groups at the NDI core are used to improve the NDI derivatives air stability. The new compound, CF3-NDI, was deeply analyzed and compared to the well-known C3F7-NDI and C4F9-NDI, leading to the discovery and solution of two different crystal phases, form α and solvate form, and a solid solution of CF3-NDI and CF3-NDI-OH, formed by the decomposition in DMSO. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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13 pages, 2457 KiB  
Article
Interzeolite Transformation from FAU-to-EDI Type of Zeolite
by Stanislav Ferdov
Molecules 2024, 29(8), 1744; https://doi.org/10.3390/molecules29081744 - 11 Apr 2024
Viewed by 2746
Abstract
This study reports for the first time the transformation of the pre-made FAU type of zeolite to the EDI type of zeolite. The concentration of the KOH solution controls this interzeolite transformation, which unusually occurs at both room temperature and under hydrothermal conditions. [...] Read more.
This study reports for the first time the transformation of the pre-made FAU type of zeolite to the EDI type of zeolite. The concentration of the KOH solution controls this interzeolite transformation, which unusually occurs at both room temperature and under hydrothermal conditions. The transformation involves the amorphization and partial dissolution of the parent FAU phase, followed by the crystallization of EDI zeolite. At room temperature, the transformation (11–35 days) provides access to well-shaped nano-sized crystals and hollow hierarchical particles while the hydrothermal synthesis results in faster crystallization (6–27 h). These findings reveal an example of an interzeolite transformation to a potassium zeolite that lacks common composite building units with the parent zeolite phase. Finally, this work also demonstrates the first room-temperature synthesis of EDI zeolite from a gel precursor. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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Graphical abstract

13 pages, 2536 KiB  
Article
Syntheses, Structures, and Electrochemical Properties of Metallacyclic Oxidovanadium(V) Complexes with Asymmetric Multidentate Linking Ligands
by Kyoko Hasegawa, Masahiro Muto, Masanobu Hamada, Yasunori Yamada, Tadashi Tokii and Masayuki Koikawa
Molecules 2024, 29(8), 1700; https://doi.org/10.3390/molecules29081700 - 9 Apr 2024
Cited by 1 | Viewed by 1040
Abstract
Trinuclear metallacyclic oxidovanadium(V) complexes, [{VO(L3+2R)}3] (1–3) with asymmetric multidentate linking ligands (H3L3+2R: R = H, Me, Br), were synthesized. The molecular structure of 1 is characterized as a tripod structure, with [...] Read more.
Trinuclear metallacyclic oxidovanadium(V) complexes, [{VO(L3+2R)}3] (1–3) with asymmetric multidentate linking ligands (H3L3+2R: R = H, Me, Br), were synthesized. The molecular structure of 1 is characterized as a tripod structure, with each V(V) ion coordinated by ONO-atoms from a tridentate Schiff base site and ON-atoms from a bidentate benzoxazole site of two respective H3L3+2H ligands. The intramolecular V⋯V distances range from 8.0683 to 8.1791 Å. Complex 4 is a mononuclear dioxidovanadium(V) complex, (Et3NH)[VO2(HL3+2H)]. Cyclic voltammograms of 1−3 in DMF revealed redox couples attributed to three single-electron transfer processes. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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18 pages, 6154 KiB  
Article
Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission
by Yasi Dai, Filippo Rambaldi and Fabrizia Negri
Molecules 2024, 29(2), 507; https://doi.org/10.3390/molecules29020507 - 19 Jan 2024
Cited by 1 | Viewed by 1283
Abstract
Due to their unique photophysical and electronic properties, pyrene and its analogues have been the subject of extensive research in recent decades. The propensity of pyrene and its derivatives to form excimers has found wide application in various fields. Nitrogen-substituted pyrene derivatives display [...] Read more.
Due to their unique photophysical and electronic properties, pyrene and its analogues have been the subject of extensive research in recent decades. The propensity of pyrene and its derivatives to form excimers has found wide application in various fields. Nitrogen-substituted pyrene derivatives display similar photophysical properties, but for them, excimer emission has not been reported to date. Here, we use time-dependent density functional theory (TD-DFT) calculations to investigate the low-lying exciton states of dimers of pyrene and 2-azapyrene. The excimer equilibrium structures are determined and the contribution of charge transfer (CT) excitations and intermolecular interactions to the exciton states is disclosed using a diabatization procedure. The study reveals that the dimers formed by the two molecules have quite similar exciton-state patterns, in which the relevant CT contributions govern the formation of excimer states, along with the La/Lb state inversion. In contrast with pyrene, the dipole–dipole interactions in 2-azapyrene stabilize the dark eclipsed excimer structure and increase the barrier for conversion into a bright twisted excimer. It is suggested that these differences in the nitrogen-substituted derivative might influence the excimer emission properties. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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16 pages, 5646 KiB  
Article
Halogen Bonding in Sulphonamide Co-Crystals: X···π Preferred over X···O/N?
by Tobias Heinen, Sarah Merzenich, Angelina Kwill and Vera Vasylyeva
Molecules 2023, 28(15), 5910; https://doi.org/10.3390/molecules28155910 - 6 Aug 2023
Cited by 3 | Viewed by 1615
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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