title: Hydrogen-hydrogen bonds in highly branched alkanes and in alkane complexes: A DFT, ab initio, QTAIM, and ELF study.
abstract: The hydrogen-hydrogen (H-H) bond or hydrogen-hydrogen bonding is formed by the interaction between a pair of identical or similar hydrogen atoms that are close to electrical neutrality and it yields a stabilizing contribution to the overall molecular energy. This work provides new, important information regarding hydrogen-hydrogen bonds. We report that stability of alkane complexes and boiling point of alkanes are directly related to H-H bond, which means that intermolecular interactions between alkane chains are directional H-H bond, not nondirectional induced dipole-induced dipole. Moreover, we show the existence of intramolecular H-H bonds in highly branched alkanes playing a secondary role in their increased stabilities in comparison with linear or less branched isomers. These results were accomplished by different approaches: density functional theory (DFT), ab initio, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF).
authors.affiliation: Institute of Chemistry, Federal University of Rio Grande do Norte , Natal, Rio Grande do Norte, Brazil , CEP 59078-970.
authors.forename: Norberto K V
authors.initials: NK
authors.lastname: Monteiro
authors.forename: Caio L
authors.initials: CL
authors.lastname: Firme
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D011789:Quantum Theory
chemical_list: D000473:Alkanes; D006859:Hydrogen