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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 ...
Is σ-hole an electronic exchange channel in YX⋯CO interactions?
(Elsevier Science, 2018)
A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has
been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry,
the ...
Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
(Molecular Diversity Preservation International, 2017)
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3
(X = Cl, Br and n = 1–5) is conducted. The ways in which X X lateral contacts affect the electrostatic
or covalent nature of the X N ...
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 ...
Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
(Springer, 2017)
Theoretical studies on Lewis acid-base behavior of
hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I)
have been instrumental in guiding this work. We have also
examined whether the hole-lump concept explains the ...
Double hole lump interaction between halogen atoms
(American Chemical Society, 2015)
In this paper a theoretical study has been
carried out to investigate the nature of the unusual halogen−
halogen contacts in the complexes R−X···X−R (with R = −H,
−Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses
have ...
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 ...
Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
(Wiley VCH Verlag, 2017)
High-level quantum chemical calculations are performed to investigate
C=Se···Se=C interactions. Bounded structures are
found with binding energies between @4 and @7 kJmol@1. An
energy decomposition analysis shows that ...
Análisis aim y nbo del enlace de hidrógeno aromático C-H...π en el complejo C2H2/C6H6
(Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura, 2006-12-29)
En el presente trabajo se estudia en el marco de la Teoría del Funcional de la densidad y de la Teoría de Átomos en Moléculas, la topología de la densidad de carga en el complejo C2H2 /C6H6 como consecuencia de la débil ...
Alilboracion del benzaldehido catalizada con ácido de Lewis : un estudio de la densidad de carga electrónica y su laplaciano
(Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura, 2015-10-25)
En este trabajo se realiza un estudio basado en la teoría de átomos en moléculas sobre distintas especies químicas involucradas en el rnecanis1no de reacción propuesto para el alilboronato de pinacol (1) con benzaldehído ...