The π-type hydrogen bond with triple C–C bond acting as a proton-acceptor. A gradient-corrected hybrid HF-DFT and MP2 study of the phenol–acetylene dimer in the neutral S0 ground state

Uncommon hydrogen bonds between a non-classical ethyl cation and π hydrocarbons: a preliminary study

“…[54]. Contrary to classic vibrational concepts, according to which red-shifts are explained by a weakness on the proton donor bonds [55], the red-shifts observed on the (4), (5), and (6) hydrogen-bonded complexes indicate that their p clouds are acting as proton acceptors, i.e., acceptors of the non-localized hydrogen H ? .…”

An Original Electrochemical Pathway for the Synthesis of Porphyrin Oligomers

“…There is at present considerable interest in the experimental and theoretical studies of hydrogen bonding effects on the conformation and stability of organic molecules 31–37…”

One and Multiple Bonds Interatomic Spin-Spin Coupling inη6-Cymene Ru(II) of 3,5-Dimethyl-, 3,5-Dicarboxylic-, and 5-Phenyl-pyrazole Derivatives

“…DFT PBE exchange functional has been found to be good for the optimization of metal complexes and give similar results with hybrid functional PBE0 and mPW1PW91 [24]. It is also good for studying weak-interacting systems [25] but just like any other DFT methods, it is limited in the study of noncovalent intermolecular interactions because of its long-range deficiency which makes hybrid DFT preferable [26][27][28]. Even though all the properties of interest are purely intramolecular interaction, the NMR, spin-spin coupling constants J(A, B) [29,30], and other stationary properties were computed using B3LYP hybrid DFT method which is Becke's threeparameter exchange [31] and Lee-Yang-Parr's correlation nonlocal functional.…”