Probing atypical noncovalent interactions using electronic structure theory

Abstract

Some of the most important topics in modern chemistry involve noncovalent interactions in a variety of ways, from pharmacological processes to materials design. Due to the comparatively weak nature of these interactions, they can be difficult to investigate experimentally. Beyond what might be considered the ‘typical’ noncovalent interactions such as hydrogen bonding or London dispersion, there are less well known noncovalent interactions such as coordinate covalent, dihydrogen, and nonconventional hydrogen bonding, which have been the focus of much of this research. Through the use of electronic structure theory, fundamental information about the structure, energetics, and molecular properties of noncovalently bound complexes can be determined with surprising accuracy with the thoughtful application of a number of computational techniques. For the smaller complexes, ab initio methods such as second-order Møller-Plesset perturbation theory (MP2) or coupled cluster with singles, doubles, and a perturbative treatment of connected triples [CCSD(T)] were used to investigate the intrinsic energetics and vibrational signatures. Complexes with a large number of atoms were studied using density functional theory (DFT) to gain insight into how their surrounding environment can affect the vibrations and binding energies

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