Results 111 to 120 of about 3,461 (198)

Collective Interactions in Ion Pairs

Journal of Computational Chemistry, Volume 47, Issue 14, 30 May 2026.
This study demonstrates, by means of the analysis of the electron density topology, that collective interactions stabilize ion pairs through the simultaneous engagement of multiple atoms, rather than simple pairwise electrostatics. ABSTRACT Collective interactions represent a recently proposed bonding mode in which stabilization arises not from a ...
Jorge Gonzalo, Julen Munárriz, Angel Martín Pendás, Jorge Echeverría   +3 more
wiley   +1 more source

The Myth of “Anti‐Electrostatic” Bonds

Journal of Computational Chemistry, Volume 47, Issue 14, 30 May 2026.
It is shown that the “anti‐electrostatic” halogen bond between two anions can be explained on the basis of a simple monopole‐plus‐dipole model. Previous criticism of the electrostatic concept is unjustified and ignores the common use of alternative bonding models in chemistry. ABSTRACT Some specific halogen‐ or hydrogen‐bonded complexes between ions of
Timothy Clark
wiley   +1 more source

Computational evaluation of an Ag (I)-N-heterocyclic carbene complex as a novel gas scavanger

Scientific Reports
This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C11H14N2Ag]+ with a range of gaseous entities: H2, N2, O2, NO, CO, C2H4, and C2H2. A key aspect of the investigation
Shiva Mousavi, Morteza Rouhani, Shahin Ahmadi   +2 more
doaj   +1 more source

Quantum Topology of the Charge Density of Chemical Bonds. QTAIM Analysis of the C-Br and O-Br Bonds

, 2015
The present study aims to explore the quantum topological features of the electron density and its Laplacian of the understudied molecular bromine species involved in ozone depletion events.
Aziz, Saadullah G., Alyoubi, Abdulrahman O., Hilal, Rifaat, Elroby, Shabaan   +3 more
core   +1 more source

Chirality reversal with the carrier-envelope phase: A next generation QTAIM interpretation [PDF]

Simulated circularly-polarized 10 fs laser pulses that induce a mixture of excited states are applied to ethane. Additionally, the carrier-envelope phase (CEP) angle ϕ, that quantifies the relationship between the time-varying direction of electric (E ...
Xu, Tianlv, van Mourik, Tanja, Paterson, Martin, J., Hong, Genwei, Peng Mi, Xiao, Paterson, Martin J.; id_orcid, Kirk, Steven R., Früchtl, Herbert, Zhou, Xinjie, Jenkins, Samantha, He, Huan, Peng Mi, Xiao   +11 more
core   +1 more source

Special issue: Philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM) [PDF]

Foundations of Chemistry, 2013
openaire   +1 more source

On the Physical Nature of Halogen Bonds: A QTAIM Study

, 2016
In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH–, Br–).
Laurent Joubert (1596598), Olga A. Syzgantseva (1360830), Vincent Tognetti (1596595)   +2 more
core   +1 more source

DFT and QTAIM study of the tetra-tert-butyltetraoxa[8]circulene regioisomers structure

, 2012
The recently synthesized tetra-tert-butyltetraoxa[8]circulene regioisomers characterized by unusual solution-state aggregation behavior are calculated at the density functional theory (DFT) level with the quantum theory of atoms in molecules (QTAIMs ...
Pittelkow, Michael, Minaev, Boris F., Baryshnikova, Alina T., Minaeva, Valentina A.,, Baryshnikov, Gleb V., Minaeva, Valentina A.   +5 more
core   +1 more source

Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots

Scientific Reports
This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes.
Nayera M. El-Sayed, Hanan Elhaes, Asmaa Ibrahim, Medhat A. Ibrahim   +3 more
doaj   +1 more source

On the physical nature of halogen bonds: a QTAIM study.

, 2013
International audienceIn this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH(-), Br(-)).
Olga A. Syzgantseva, Syzgantseva, Olga A., Tognetti, Vincent, Joubert, Laurent, Vincent Tognetti, Laurent Joubert   +5 more
core   +1 more source