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Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
(Springer, 2015)
In this paper, we investigate the nature of the
carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and
N–O bonds of cyclopropanone and the following cyclopropanone
derivatives: aziridine-2-one (1); oxirane-2-one
(2); ...
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 ...
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 ...
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
(Springer, 2015)
In the current work, the complexes formed between triplet vinyl nitrene (3CH2CHN) and some Lewis acids YA (LiH, LiF, BeH2, BeF2, BH3, BF3, ClH, ClF, HCl, HF) have been investigated through calculations of the electronic ...
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 ...
Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
(Canadian Science Publishing, 2015)
A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of
cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated ...
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 ...