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Special Issue Information

Dear Colleagues,

This Special Issue focuses on the geometrical and spectroscopic features of noncovalent interactions including hydrogen, halogen, chalcogen, pnictogen, tetrel, triel, beryllium, and regium bonds, as well as their potential applications in chemical reactions, crystal engineering, molecular recognition, and biological systems. We aim to publish studies concerning the bonds formed between some novel important electron donors and acceptors, similarities and differences between these bonds, structures of the complexes composed of these bonds in solution and gas phases, spectroscopic methods for measuring these bonds in solution and gas phases, and applications of these bonds in chemical reactions, crystal engineering, molecular recognition, and biological systems.

Prof. Dr. Qingzhong Li
Prof. Dr. Steve Scheiner
Prof. Dr. Zhiwu Yu
Guest Editors

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Related Special Issue

Published Papers (1 paper)

Research

15 pages, 1326 KiB

Open AccessArticle

Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers

by Akhtam Amonov and Steve Scheiner

Molecules 2023, 28(22), 7520; https://doi.org/10.3390/molecules28227520 - 10 Nov 2023

Cited by 1 | Viewed by 1080

Abstract

The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of N and O bases of varying electron donor power. The weakest of the XBs display a C–X bond contraction coupled with a blue shift in the associated frequency, whereas the reverse trends occur for the stronger bonds. The best correlations with the XB interaction energy are observed with the NMR shielding of the C atom directly bonded to X and the coupling constants involving the C–X bond and the C–H/F bond that lies ortho to the X substituent, but these correlations are not accurate enough for the quantitative assessment of energy. These correlations tend to improve as the Lewis acid becomes more potent, which makes for a wider range of XB strengths. Full article

(This article belongs to the Special Issue Chemical Bond and Intermolecular Interactions, 2nd Edition)

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