Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes

In this work, first principles study of acetonitrile complexes (acetonitrile•••H-X, X=F, Cl, NH2, OH) has been carried out using electrostatic potential analysis, ab initio (MP2/6-311++g(2d, 2p), B3LYP/6-311++g(2d, 2p) and AIM theoretical calculations and these calculations confirm the hydrogen bonding interaction for these complexes. The geometrical parameters, binding energy and (3, -1) bond critical points confirm that HF donor is found to form strong hydrogen bond and NH3 donor is found to form weaker hydrogen bond for these complexes.

(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κP)iridium(I) tetrafluoridoborate

A new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, [Ir(C10H11N3)(C8H12)(C18H15P)]BF4, has been synthesized and structurally characterized. The cationic complex exhibits a distorted square-planar environment around the IrI ion. One significant non-standard hydrogen-bonding interaction exists between a hydrogen atom on the N-heterocyclic carbene ligand and a fluorine atom from the counter-ion, BF4 −. In the crystal, π–π stacking interactions are observed between one of the phenyl rings and the triazole ring. Both intermolecular and intramolecular C—H...π(ring) interactions are also observed.

Ethanol(nitrato)[tris(4-cyano-3-phenyl-1H-pyrazol-1-yl)hydroborato]nickel(II)

The synthesis and structure is reported of TpPh,4CNNi(NO3)(EtOH) or [Ni(C30H19BN9)(NO3)(C2H6O)], the first half-sandwich complex of a cyanoscorpionate ligand. The pseudooctahedral coordination sphere of the NiII ion is comprised of a tridentate tris(4-cyano-3-phenylpyrazolyl)borate ligand, a bidentate nitrate ligand and a neutral ethanol ligand. The phenyl substituents on the TpPh,4CN ligand are relatively parallel to the planes of the ethanol and nitrate ligands. An intermolecular hydrogen-bonding interaction is evident between the ethanol OH group and the pyrazole CN substituent. The ethanol ligand was modeled with a 0.572 (13)/0.428 (13) disorder of the methyl C atom.