Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Various types of &#963;-hole bond complexes were formed with FX, HFY, H<sub>2</sub>FZ, and H<sub>3</sub>FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA), a model...

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Bibliographic Details
Main Authors: Mariusz Michalczyk, Wiktor Zierkiewicz, Rafał Wysokiński, Steve Scheiner
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:Molecules
Subjects:
stretching frequency
NMR shielding
atomic charge
NBO
energy decomposition
Online Access:https://www.mdpi.com/1420-3049/24/18/3329

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