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Naturaleza de las interacciones Mδ+⋯δ+C-Oδ- en carbonilos metálicos : un estudio basado en la topología de la densidad de carga electrónica y su función laplaciana
(Sociedade Brasileira de Química, 2016)
nature of
the metal–ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been
studied by means of topological analyses of the electron charge density, using ...
What is the enthalpy of formation of pyrazine-2-carboxylic acid?
(Elsevier, 2016)
There are two contemporary conflicting, indeed, incompatible determinations of measurements of the
enthalpies of combustion and of formation of pyrazine-2-carboxylic acid in the literature,
( 2268.0 ± 0.9 and 271.2 ± ...
Intermolecular perturbation in the self‑assembly of melamine
(Springer, 2016)
A theoretical study has been conducted on a set
of supramolecular complexes based on 1,3,5-triazine-2,4,6-
triamine, or melamine (M), with cyanuric acid (CA), trithiocyanuric
acid (TCA), and two mono-substituted ...
Halogen bonding. The role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016)
The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated
through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms
in molecules ...
A theoretical study of the strong interactions between carbón dioxide and OH+ and NH2+ products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively
(Springer, 2016)
In this work, we investigate the nature of the O–
O and O–N interactions in protonated 1,2-dioxirane-3-one
derivatives and protonated 1,2-oxaziridine-3-one derivatives,
respectively. The quantum theory of atoms in
molecules ...