title: Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding.
abstract: We have computationally studied para-X-substituted phenols and phenolates (X = NO, NO(2), CHO, COMe, COOH, CONH(2), Cl, F, H, Me, OMe, and OH) and their hydrogen-bonded complexes with B(-) and HB (B = F and CN), respectively, at B3LYP/6-311++G** and BLYP-D/QZ4P levels of theory. Our purpose is to explore the structures and stabilities of these complexes. Moreover, to understand the emerging trends, we have analyzed the bonding mechanisms using the natural bond orbital scheme as well as Kohn-Sham molecular orbital (MO) theory in combination with quantitative energy decomposition analyses [energy decomposition analysis (EDA), extended transition state-natural orbitals for chemical valence (ETS-NOCV)]. These quantitative analyses allow for the construction of a simple physical model that explains all computational observations.
authors.affiliation: Faculty of Chemistry, Warsaw University of Technology, Warsaw, Poland. halina@ch.pw.edu.pl
authors.forename: Halina
authors.initials: H
authors.lastname: Szatyłowicz
authors.forename: Tadeusz M
authors.initials: TM
authors.lastname: Krygowski
authors.forename: Célia Fonseca
authors.initials: CF
authors.lastname: Guerra
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt