title: Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X).
abstract: Dihydrogen bonds (DHBs) play a role in, among others, crystal packing, organometallic reaction mechanisms, and potential hydrogen-storage materials. In this work we have analyzed the central H-H bond in linear H(4), LiH...HX, BH(4)(-)...HX, and AlH(4)(-)...HX complexes with various X by using the quantitative molecular orbital model contained in Kohn-Sham density functional theory at the BP86/TZ2P level of theory. First, we address the questions of if and how one can distinguish, in principle, between a H...H donor-acceptor DHB and the formation of an H(2) molecule by using the simple H(4) model system. The results of these analyses have been used to gain an understanding of the bonding in more realistic model systems (some of which have been studied experimentally), and how this differs from the bonding in H(4).
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Hugas
authors.forename: Sílvia
authors.initials: S
authors.lastname: Simon
authors.forename: Miquel
authors.initials: M
authors.lastname: Duran
authors.forename: Célia
authors.initials: C
authors.lastname: Fonseca Guerra
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt
mesh_terms: D000465:Algorithms; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D006859:Hydrogen