Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.
A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond. While the first one is more stable for the smallest halogen derivatives, the two complexes present similar stabilities for the iodine case and the halogen-bonded structure is the most stable one for the hypoastatous acid complexes.
Alkorta
Ibon
I
Instituto de Quimica Medica (CSIC), Juan de la Cierva, 3; 28006-Madrid, Spain. ibon@iqm.csic.es
Blanco
Fernando
F
Solimannejad
Mohammad
M
Elguero
Jose
J
D001246:Astatine / Q000737:chemistry*; D001959:Bromates / Q000737:chemistry*; D003198:Computer Simulation; D017611:Fluorine Compounds / Q000737:chemistry*; D054879:Halogenation; D006860:Hydrogen Bonding; D006997:Hypochlorous Acid / Q000737:chemistry*; D017613:Iodine Compounds / Q000737:chemistry*; D008956:Models, Chemical; D017672:Nitrogen Compounds / Q000737:chemistry*; D011789:Quantum Theory
D001959:Bromates; D017611:Fluorine Compounds; D017613:Iodine Compounds; D017672:Nitrogen Compounds; C081961:hypoiodous acid; D006997:Hypochlorous Acid; C027664:hypobromous acid; D001246:Astatine