Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies

Hydrogen bonds (HBs) play a key role in the supramolecular arrangement of crystalline solids and, although they have been extensively studied, the influence of their strength and geometry on crystal packing remains poorly understood. Here we describe the crystal structures of two novel protic gabapentin (GBP) pharmaceutical salts prepared with the coformers methanesulfonic acid (GBP:METHA) and ethanesulfonic acid (GBP:ETHA). This study encompasses experimental and computational electronic structure analyses of ¹H NMR chemical shifts (CSs), upon in silico HB cleavage. GBP:METHA and GBP:ETHA crystal packing comprise two main structural domains: an ionic layer (characterized by the presence of charge-assisted ⁺NH_GBP⋯ O⁻_METHA/ETHA HB interactions) and a neutral layer generated in a different way for each salt, mainly due to the presence of bifurcated HB interactions. A comprehensive study of HB networks is presented for GBP:METHA, by isolating molecular fragments involved in distinct HB types (NH⋯ O, OH⋯ O, and CH⋯ O) obtained from in silico disassembling of an optimized three-dimensional packing structure. Formation of HB leads to calculated ¹H NMR CS changes from 0.4 to ~5.8 ppm. This study further attempts to assess how ¹H NMR CS of protons engaged in certain HB are affected when other nearby HB, involving bifurcated or geminal/vicinal hydrogen atoms, are removed.     

New integral LEM formulae applied to the nonlinear bar

The linear equivalence method (LEM), introduced by [Bull. Math. Soc. Sci. Math. de la Roumanie 24 (72) (1980) 4417; An. Univ. Bucure ti, ser. Matematica 31 (1982) 75] to get solutions of nonlinear ODEs, was used so far to get differential type representations. New LEM representations of integral type are presented here and used for the study of the nonlinear elastic bar; a good approximating formula for the rotation of the cross-section at the bar end is also obtained, in case of a simply supported bar. A parallel old–new results is made by means of a programming code.     

Corrigendum and addendum to my paper concerning Kummer extensions with few roots of unity

This note presents corrections and additions to my paper (J. Number Theory 41 (1992) 322-358).     

Spectroscopic characterization and electrocatalytical activity of tetrapyridylporphyrins intercalated into hydrated vanadium(V) oxide

The intercalation ofmeso-tetrapyridylporphyrins into hydrated vanadium(V) pentoxide has been studied using X-ray diffraction; FTIR, electronic and Mössbauer spectroscopy; cyclic voltammetry and spectroelectrochemistry. The intercalation compound containing iron tetrapyridylporphyrin exhibits pronounced electrocatalytical activity in the reduction of molecular dioxygen, reflecting an enhanced reactivity of the catalyst in a confined medium.     

Linkage isomerism,kinetics and electrochemistry of ruthenium-edta complexes of benzotriazole

The [RuIII(edta)(benzotriazole)]− complex has been investigated in aqueous solution, by means of cyclic voltammetry, stopped-flow kinetics and spectroelectrochemistry. The formation reaction, starting from [RuIII(edta)H2O]− and benzotriazole, leads essentially to the N(1) coordinated isomer. In the case of the RuII species, the products exhibit an intramolecular isomerization equilibrium involving the N(1) and N(2) binding sites, with K12=0.33. A complete set of acid/base and association constants has been obtained for the RuII and RuIII complexes. The data are coherent with theoretical calculations, reflecting the importance of π-backbonding interactions in the reduced species. This revised version was published online in June 2006 with corrections to the Cover Date.     

On the Wiener index of a graph

A modification of the Weiner index which properly takes into account the symmetry of a graph is proposed. The explicit formulae for the modified Wiener index of path, cycle, complete bipartite, cube and lattice graphs are derived and compared with their standard Wiener index.     

The non-orientable genus of some metacyclic groups

We describe non-orientable, octagonal embeddings for certain 4-valent, bipartite Cayley graphs of finite metacyclic groups, and give a class of examples for which this embedding realizes the non-orientable genus of the group. This yields a construction of Cayley graphs for which is arbitrarily large, where and are the orientable genus and the non-orientable genus of the Cayley graph.Work supported in part by the Research Council of Slovenia, Yugoslavia and NSF Contract DMS-8717441.Supported by NSF Contract DMS-8601760.     

Ultrasound effects on photochemical reactions, part 1: photochemical reactions of ketones with alkenes

Ultrasound considerably enhances and simplifies photochemical reaction of cyclohexanone with cyclohexene. The Paterno-Büchi reaction of acetone with ethyl vinyl ether is enhanced by ultrasound and yields a different ratio of cis/trans oxetanes under sonication by comparison with the silent reaction. Sonication appears to affect the first reaction by homogenization of excited intermediates and by quenching the excited triplet state at the second reaction.