Theory meets experiment for elucidating the structure and stability of non-covalent complexes: water–amine interaction as a proof of concept

Abstract

A joint experimental-theoretical spectroscopic investigation has focused on a better understanding of the nature of weak, non-covalent interactions in amine-water model systems.

Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

“… 11 , 18 , 29 , 33 The calculation of the α r ’s from DFT anharmonic force fields led to the collection of accurate SE equilibrium geometries for several systems, ranging from isolated molecules to clusters. 3 , 6 , 9 , 17 , 18 , 34 − 38 In this work, the global-hybrid B3LYP functional, 39 , 40 also incorporating the Grimme’s DFT-D3 scheme 41 for the treatment of dispersion effects in conjunction with the Becke–Johnson (BJ) damping function, 42 has been used for the calculation of the vibrational contributions. The partially augmented double-ζ jun-cc-pVDZ basis set 24 , 25 has been employed in combination with B3LYP-D3(BJ).…”

“…1−9 The interest is often focused on spectroscopic and structural properties as well as on energetic characterizations, the latter often being coupled with their quantitative interpretation in terms of chemically meaningful concepts (e.g., electrostatics, induction, dispersion, etc.). 2,3,6,7,9 Among different experimental techniques, rotational spectroscopy is the most suitable to derive structural information owing to the direct connection between rotational constants and molecular structure. 10 Rotational spectroscopy is indeed a powerful tool for molecular structure determinations, which are the mandatory prerequisites for investigating structure− activity relationships as well as deriving chemical and physical properties.…”

The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

“…Since the double-hybrid B2PLYP functional [ 55 ] represents a good compromise between accuracy and computational cost for both structural and spectroscopic properties [ 56 , 57 , 58 ] and is able to provide a reliable description of reactive and non-reactive PESs [ 34 , 35 , 56 , 57 , 59 , 60 , 61 , 62 ], our strategy relies on it in order to provide the final description of the stationary points from a structural point of view. For this purpose, B2PLYP is usually employed in conjunction with a triple-zeta basis sets incorporating diffuse functions.…”

Vibrational study of methylamine dimer and hydrated methylamine complexes in solid neon supported by ab initio calculations

“…The high concentration of water in Earth's atmosphere makes its interactions with trace molecules important in atmosphere chemistry [2]. The polar NH 2 functional group in amines can form a strong hydrogen bond with water and alcohols and these complexes have given rise to many theoretical studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17].…”