Buscar
Mostrando ítems 671-674 de 674
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 ...
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, 2015-03-31)
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 ...