In the title compound, C(4)H(8)N(5) (+)·Cl(-), a two-dimensional layer packing network is observed in which every chloride anion links three adjacent 2,4-diamino-6-methyl-1,3,5-triazin-1-ium cations by N-H⋯Cl hydrogen-bonding inter-actions, forming 12-membered and eight-membered hydrogen-bonded rings with graph-set motifs R(4) (4)(12) and R(3) (3)(8), respectively. In addition, N-H⋯N hydrogen b...

We propose a two sublattice model with a doubly periodic on-site potential to describe the proton transport in hydrogen-bonded quasi-one-dimensional networks. The discrete system is reduced to a continuum double Sine-Gordon equation for the protonic part plus a simple differential equation for the heavy ion part. Its two-component kink solitons correspond to the ionic and B j e m defects. The c...

Formation of C–H H–B dihydrogen bonded complexes of acetylene, fluoroacetylene, chloroacetylene, and cyanoacetylene with borane-trimethylamine were investigated with MP2 and B3LYP methods using 6-311++G(d,p) and aug-cc-pVDZ basis sets. The stabilization energies ranged from 6–20 kJ mol . NBO analysis predicts transfer of charge from r B–H bonding orbital to r* C–H anti-bonding orbital. It was a...

A multipole representation of the experimental electron density distribution for the high-pressure silica polymorph coesite, using Hirshfeld-type radial functions, has been generated with single-crystal X-ray diffraction data recorded to a sin θmax/λ value of 1.21 Å-1 at 100 K. Unlike an earlier modeling of the distribution, where a more limited data set was analyzed, deformation electron densi...

A computational study of clusters containing azulene and up to two molecules of water or hydrogen sulfide was carried out to elucidate the main characteristics of these X-H···π interacting systems. For clusters with one H2X molecule only one structure was found interacting with the aromatic cloud of azulene, with an interaction energy of -3.1 kcal/mol both for H2O and H2S as calculated at the C...

In the structure of the 1:1 proton-transfer compound from the reaction of L-tartaric acid with the azo-dye precursor aniline yellow [4-(phenyldiazenyl)aniline], namely 4-(phenyldiazenyl)anilinium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate, C(12)H(12)N(3)(+) x C(4)H(5)O(6)(-), the asymmetric unit contains two independent 4-(phenyldiazenyl)anilinium cations and two hydrogen L-tartrate anions. The ...

Soft molecular host frameworks made of the hydrogen-bonded metal complex (MC) Co(NH3)(6)3+ and 4,4'-biphenyldisulfonate (BPDS) include different guest molecules to form inclusion compounds of the type (MC)2(BPDS)3.n(guest). Structurally characterized were six compounds with guest molecules of DMSO, DMF, piperidine, acetone, acetonitrile, and THF. The metal-complex sulfonate frameworks in all of...

Direct spectroscopic evidence for H-bonding between like-charged ions is reported for the ionic liquid, 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate. New infrared bands in the OH frequency range appear at low temperatures indicating the formation of H-bonded cation-cation clusters similar to those known for water and alcohols. Supported by DFT calculations, these vibrational bands c...