title: (H3N-BH3)4: the ammonia borane tetramer.
abstract: For this special edition of PCCP dealing with prediction of new molecules using quantum mechanical methods, we propose a structure for (H(3)N-BH(3))(4), the isolated ammonia borane tetramer in gas phase, for which there are no experimental reports. The structure, belonging to the S(4) point group, was found at the MP2/6-311++G(d,p) level of theory; the total energy was computed at the CCSD(T) level including BSSE correction, affording a binding energy of 40.1 kcal mol(-1). The tetramer is stabilized by a network of dihydrogen bonds. We study the stabilizing interactions via QTAIM, obtaining eight N-H(δ+)···(δ-)H-B bonding interactions characterized as hydrogen bonds by application of the Koch-Popelier rules; in addition, two highly controversial B-H(δ-)···(δ-)H-B interactions are also predicted by a topological analysis of the electron density.
authors.affiliation: Grupo de Química-Física Teórica, Instituto de Química, Universidad de Antioquia, AA 1226, Medellín, Colombia. dlguerra@quimica.udea.edu.co
authors.forename: Doris
authors.initials: D
authors.lastname: Guerra
authors.forename: Jorge
authors.initials: J
authors.lastname: David
authors.forename: Albeiro
authors.initials: A
authors.lastname: Restrepo