B-H center dot center dot center dot pi: a nonclassical hydrogen bond or dispersion contact?

0477552 - ÚOCHB 2018 RIV GB eng J - Článek v odborném periodiku
Fanfrlík, Jindřich - Pecina, Adam - Řezáč, Jan - Sedlák, Robert - Hnyk, Drahomír - Lepšík, Martin - Hobza, Pavel
B-H center dot center dot center dot pi: a nonclassical hydrogen bond or dispersion contact?
Physical Chemistry Chemical Physics. Roč. 19, č. 28 (2017), s. 18194-18200. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GBP208/12/G016; GA ČR(CZ) GA17-08045S
Institucionální podpora: RVO:61388963 ; RVO:61388980
Klíčová slova: perturbation theory * intermolecular interactions * interaction energies
Obor OECD: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impakt faktor: 3.906, rok: 2017
http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp02762a

Close B-H . . . pi contacts have recently been observed in crystallographic structures of Ir-dithiolenephosphine complexes containing boron hydride cluster. This finding was interpreted using quantum chemical calculations as a new type of electrostatically driven nonclassical hydrogen bonding. However, such an explanation contradicts the wealth of evidence for unique noncovalent interactions of boron hydrides. Moreover, care must be exercised when computational methods are used to interpret new phenomena. Therefore, here, we cautiously examine the B-H center dot center dot center dot pi interaction by means of advanced quantum chemistry and disprove the claimed attractive electrostatic nature and rather define it as a nonspecific dispersion-driven contact. In summary, we present evidence that the crystallographically observed B-H center dot center dot center dot pi contacts do not constitute a novel type of hydrogen bonding of boron hydride clusters.
Trvalý link: http://hdl.handle.net/11104/0273871