Results 41 to 50 of about 5,414 (187)

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

Molecules, 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 interactions are explored at the ...
Gabriel J. Buralli, Andre N. Petelski, Nélida M. Peruchena, Gladis L. Sosa, Darío J. R. Duarte   +4 more
doaj   +1 more source

QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction

Heliyon, 2020
In Diels-Alder reaction of 1,3-butadiene with hetero-dienophiles, the substitution of a carbon by a heteroatom as N, O and P on the dienophile decreases the activation energy, particularly for the phosphorus.
Imad Hammoudan, Samir Chtita, Driss Riffi-Temsamani   +2 more
doaj   +1 more source

DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters

Chemical Physics Impact
In this research, adsorptions of C2×2 and C2×4 (X = H, F) molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified.
Shahin Abasaltian, Reza Ghiasi, Sahar Baniyaghoob   +2 more
doaj   +1 more source

Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination

Molecules, 2022
The chalcogen bond has been recently defined by the IUPAC as the attractive noncovalent interaction between any element of group 16 acting as an electrophile and any atom (or group of atoms) acting as a nucleophile.
Sergi Burguera, Rosa M. Gomila, Antonio Bauzá, Antonio Frontera   +3 more
doaj   +1 more source

Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F) [PDF]

, 2014
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM ...
Andres, Juan, Cormanich, Rodrigo A., Cunha, Elaine F. F. da, Freitas, Matheus P., La Porta, Felipe A., Longo, Elson, Ramalho, Teodorico C., Rittner, Roberto, Santiago, Régis T.   +8 more
core   +2 more sources

High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties

Digital Discovery
QTAIM coupled to graph neural networks can improve model performance and generalizability.
Santiago Vargas, Winston Gee, Anastassia Alexandrova   +2 more
openaire   +2 more sources

An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium, and Barium †

Crystals, 2018
X-ray crystallographic and theoretical charge-density data for a series of compounds—[(Co(Ts3tren))M(Co(Ts3tren))], (M = Mg, Ca, Sr and Ba)—were examined.
John Bacsa, Lillian G. Ramírez-Palma, Fernando Cortés-Guzmán, Christian M. Wallen, Christopher C. Scarborough   +4 more
doaj   +1 more source

Relationships between charge density response functions, exchange holes and localized orbitals [PDF]

, 2015
The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation-dissipation theorem of physics.
Mussard, Bastien, Ángyán, János G.
core   +3 more sources

Uma comprovação químico-quântica sobre a formação de ligações de hidrogênio e interações secundárias em sistemas heterocíclicos intermoleculares [PDF]

Orbital: The Electronic Journal of Chemistry, 2009
Original Abstract (in Portuguese): Realizamos um estudo teórico sobre a topologia da densidade de carga dos complexos C2H4O···C2H2 e C2H4S···C2H2. Através de cálculos da Teoria Quântica de Átomos em Moléculas (QTAIM – Quantum Theory of Atoms in Molecules)
Boaz Galdino de Oliveira, Regiane de Cássia Maritan Ugulino de Araújo, Antonio Bezerra de Carvalho, Mozart Neves Ramos   +3 more
doaj  

Spectroscopic and Structural Study of a New Conducting Pyrazolium Salt

Molecules, 2021
The increase in conductivity with temperature in 1H-pyrazol-2-ium 2,6-dicarboxybenzoate monohydrate was analyzed, and the influence of the mobility of the water was discussed in this study.
Sylwia Zięba, Agata Piotrowska, Adam Mizera, Paweł Ławniczak, Karolina H. Markiewicz, Andrzej Gzella, Alina T. Dubis, Andrzej Łapiński   +7 more
doaj   +1 more source