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Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids

Duarte, Darío J. R.; Miranda, Margarida S.; Gomes Esteves da Silva, Joaquim Carlos (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 ...

Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory

Duarte, Darío J. R.; Miranda, Margarida S.; Esteves da Silva, Joaquim C. G.; Liebman, Joel F. (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); ...

Halogen bonding. The role of the polarizability of the electron-pair donor

Duarte, Darío J. R.; Sosa, Gladis L.; Peruchena, Nélida M.; Alkorta, Ibon (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?

Duarte, Darío J. R.; Buralli, Gabriel J.; Peruchena, Nélida M. (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

Buralli, Gabriel J.; Petelski, Andre N.; Peruchena, Nélida M.; Sosa, Gladis L.; Duarte, Darío J. R. (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

Petelski, Andre N.; Duarte, Darío J. R.; Pamies, S. C.; Peruchena, Nélida M.; Sosa, Gladis L. (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

Buralli, Gabriel J.; Duarte, Darío J. R.; Sosa, Gladis L.; Peruchena, Nélida M. (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

Duarte, Darío J. R.; Peruchena, Nélida M. (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

Buralli, Gabriel J.; Duarte, Darío J. R.; Peruchena, Nélida M. (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 ...

Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation

Miranda, Margarida S.; Duarte, Darío J. R.; Esteves da Silva, Joaquim C. G.; Liebman, Joel F. (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 ...