A theoretical screening of the O H⋅⋅⋅π interaction between water and benzene using density-functional approaches: Effects of nonlocal exchange and long-range dispersion corrections in the true minimum

Flipping Kinetics of the Water Trimer on Acenaphthylene: Persistence of a Highly Dipolar ddd Configuration at Interstellar Temperatures

“…We notice that the calculated values of the Δ E Ace– W i terms reinforce that cooperative effects enhance the individual interaction of the water molecules with the aromatic ring in the ddd configuration. Moreover, the absolute values of these 2-body terms are larger than the intermolecular interaction in the 1:1 benzene-water complex, considering the same levels of calculations performed here . The most important 2- and 3-body terms for the fragmentation of these complexes are summarized in Table .…”

“…Indeed, there is a possible TS structure where one of O–H bonds is found in a parallel position, regarding the plane formed by the oxygen atoms of the water trimer. There is also evidence that, in the presence of an aromatic surface or in the presence of intense electrical fields, , the water trimer could be favored in a different configuration from its conventional ( ddu or udd ), such as a ddd configuration. , In this sense, the O–H···π interactions may play a relevant role for the structural stabilization, as in the case of the benzene–water complex . Hence, we emphasize here only structures where these types of interactions are more favorable.…”

“…Our investigation of the proposed problem is performed using viable theoretical procedures within density functional theory (DFT), − which can be systematically extended for larger systems. We calculate the properties of four complexes formed between Ace and a water trimer in the hereafter ddu , ddu′ , uud and ddd configurations, as depicted in Figure .…”

“…This nomenclature is explained in more detail in the next section. Based on our previous systematic study of the 1:1 benzene–water complex, we consider here two theoretical approaches for this task: (i) DFT methods including semiempirical dispersion corrections (DFT-D), as proposed by Grimme et al, , and (ii) a hybrid meta-DFT (HMDFT) with the M06-2X model, developed by Truhlar et al Geometry optimizations are independently carried out with these two approaches (i) and (ii), combined with the 6-311++G­(d,p) basis set that is proper to treat hydrogen-bonded systems . For the calculated binding energies and multiple-body energy fragmentation, we have computed the basis set superposition error (BSSE) via the counterpoise (CP) correction .…”

Water coordinated on Cu(I)-based catalysts is the oxygen source in CO2 reduction to CO

“…To our knowledge, it could be speculated as the following reasons. As H 2 O was bound to Cu + , the resulting [Cu(H 2 O)] + more likely tended to form hydrogen bond 62 – 66 or OH-π interactions 67 – 69 with those studied molecules than bare Cu + . After undergoing further structural rearrangements, Cu(I)-based complexes were favorably generated.…”