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Covalent and Noncovalent Interactions in Crystal Chemistry II

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

Deadline for manuscript submissions: 31 October 2024 | Viewed by 3243

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Dr. Ting Wang

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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

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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

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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

Related Special Issue

Covalent and Noncovalent Interactions in Crystal Chemistry in Molecules (16 articles)

Published Papers (4 papers)

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Research

13 pages, 2457 KiB

Open AccessArticle

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

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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. 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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13 pages, 2536 KiB

Open AccessArticle

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 - 09 Apr 2024

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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 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

Open AccessArticle

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

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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 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 L_a/L_b 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

Open AccessArticle

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 - 06 Aug 2023

Cited by 1 | Viewed by 1139

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 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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