Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions

“Great things are done by a series of small things brought together.”
Vincent Van Gogh

Dear Colleagues,

Noncovalent interactions are the bridge between the ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to the understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified; their energetic and spatial properties have been tabulated.

In the past, most studies were limited to the analysis of the single strongest interaction in a molecular system under consideration, which was held responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, it requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation.

This Special Issue will collect ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti- cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure. Publications about experimental manifestations of these effects or their theoretical analysis are cordially invited.

The following three leading contributions initiate this flow of ideas:

• Gerd Buntkowsky (Technische Universität Darmstadt, Garmany): “Noncovalent Interactions in Prison".
• Slawomir Grabowski (UPV/EHU and DIPC - Donostia International Physics Center, Spain): “Noncovalent Interactions as Preliminary Stages of Chemical Reactions”.
• Janez Mavri (National Institute of Chemistry, Slovenia), Mojca Kržan (University of Ljubljana, Slovenia), Robert Vianello (Ruđer Bošković Institute, Croatia) contribute a paper about the multiscale simulation of monoaminergic system in conjunction with an experiment.

Dr. Ilya Shenderovich
Guest Editor

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