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Structure and weak hydrogen bonds in liquid acetaldehyde
(2004-08-30)
Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical ...
Sulfur-hydrogen bond activation of thiols by the fragment CpFe(dppe)+: Cyclopentadienyl iron(III) thiolate complexes
(Elsevier Ltd, 1997)
Oxidative addition of thiols RSH, R = CH3, CH2CH2CH3, CH2C6H5, C(CH3)3 and C6H4Br, by the complex [CpFe(dppe)1] afforded the oxidized thiolate complexes [CpFe(dppe)-SR]PF6. The reaction of [CpFe(dppe)1] with HSC6H4NH2 ...
A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine- 5-carboxylato)neodymium(III) trihydrate
(2013)
The title mononuclear complex, [Nd(C5H3N2O3)3(H2O)3] -
3H2O, consists of an NdIII cation, three 2,4-dioxo-1,2,3,4-
tetrahydropyrimidine-5-carboxylate ligands and three aqua
ligands forming the neutral complex molecule, ...
Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase
(2011)
This article discusses some methodological aspects and applications of hydrogen bonding interactions in molecular aggregates, as well as in liquids, that have currently been considered in the literature. First, the concept ...
Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage
(Elsevier, 2014-01)
This work presents a bonding study of hydrogen adsorption processes on palladium decorated carbon nanotubes by using the density functional theory (DFT). First, we considered simple decoration models involving single ...
Physical meaning of the QTAIM topological parameters in hydrogen bonding
(Springer, 2014-10)
This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only ...
Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength
(Brasil, 2012)
B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ...
3D hydrogen-bonded network built from copper(II) complexes of 1,3-propanediamine
(Soc Brasileira Quimica, 2006-11-01)
The reaction of Cu(NO3)(2).3H(2)O with 1,3-propanediamine (pn), in the presence of NaN3, afforded a 1:1 co-crystal formed by [Cu(NO3)(2)(pn)(2)] and [Cu(N-3)(NO3)(pn)(2)] (1 and 2), which were characterized by elemental ...
3D hydrogen-bonded network built from copper(II) complexes of 1,3-propanediamine
(Soc Brasileira Quimica, 2006-11-01)
The reaction of Cu(NO3)(2).3H(2)O with 1,3-propanediamine (pn), in the presence of NaN3, afforded a 1:1 co-crystal formed by [Cu(NO3)(2)(pn)(2)] and [Cu(N-3)(NO3)(pn)(2)] (1 and 2), which were characterized by elemental ...