The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals
Sajesh P. Thomas,Amol G. Dikundwar,S. Sarkar,Mysore S. Pavan,Rumpa Pal,Venkatesha R. Hathwar,T. N. Guru Row +6 more
TLDR
In this article , a review of X-ray charge density analysis in the field of non-covalent interactions involving elements of the groups 14-17 of the periodic table is presented.Abstract:
The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding using experimental charge density methodology is reviewed. The focus is to extract electron density distribution in the intermolecular space and to obtain guidelines to evaluate the strength and directionality of such interactions towards the design of molecular crystals with desired properties. Following the early studies on halogen bonding interactions, several “sigma-hole” interaction types with similar electrostatic origins have been explored in recent times for their strength, origin, and structural consequences. These include interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding. Experimental X-ray charge density analysis has proved to be a powerful tool in unraveling the strength and electronic origin of such interactions, providing insights beyond the theoretical estimates from gas-phase molecular dimer calculations. In this mini-review, we outline some selected contributions from the X-ray charge density studies to the field of non-covalent interactions (NCIs) involving elements of the groups 14–17 of the periodic table. Quantitative insights into the nature of these interactions obtained from the experimental electron density distribution and subsequent topological analysis by the quantum theory of atoms in molecules (QTAIM) have been discussed. A few notable examples of weak interactions have been presented in terms of their experimental charge density features. These examples reveal not only the strength and beauty of X-ray charge density multipole modeling as an advanced structural chemistry tool but also its utility in providing experimental benchmarks for the theoretical studies of weak interactions in crystals.read more
Citations
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Crystal structure analysis, magnetic measurement, DFT studies, and adsorption properties of novel 1-(2,5-dimethyphenyl)piperazine tetrachlorocobaltate hydrate
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Definition of the Pnictogen Bond: A Perspective
TL;DR: In this article , a definition for the term "pnictogen bond" was proposed and its donors, acceptors, and characteristic features were listed. But this definition was only applied to elements of Group 15 which possess an electrophilic site in a molecular entity.
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Definition of the tetrel bond
Anne Rosken,Najat Hussein Zeboon +1 more
TL;DR: The definition of the term tetrel bond and instances of its occurrence in chemical systems are proposed in this article based on the evidence documented in the current literature, and the use of tetrel bonds is discussed in detail.
Definition of The Tetrel Bond
TL;DR: In this article , the authors propose a definition of the term "tetrel bond" based on the evidence documented in the current literature, which lists the donors, acceptors, as well as related characteristic features.
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Hierarchy of Intermolecular Interactions in Highly Luminescent Pyrenyl-Pyrazole-Aldehyde
TL;DR: In this article , the intricacies of the crystal structure and the hierarchy of intermolecular interactions in a highly luminescent pyrene-pyrazole-aldehyde (PPPcA) are analyzed by means of experimental charge density analysis, periodic DFT calculations, and high-pressure crystallography.
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Gabriella Cavallo,Pierangelo Metrangolo,Pierangelo Metrangolo,Roberto Milani,Tullio Pilati,Arri Priimagi,Giuseppe Resnati,Giancarlo Terraneo +7 more
TL;DR: The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.
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