Results 11 to 20 of about 5,414 (187)

Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study. [PDF]

J Comput Chem
A multiscale DFT‐QTAIM‐QCE approach links acetone cluster interactions to liquid‐phase behavior. Macroscopic thermodynamic and IR properties emerge from a dynamic equilibrium of small clusters. ABSTRACT In molecular research, comprehending the microscopic source of the macroscopic characteristics of polar aprotic solvents continues to be a significant ...
Baikété J, Malloum A, Conradie J.
europepmc   +2 more sources

On a Fluorescent Dye for Indicator Displacement From Cucurbit[7]uril-Based Molecular Recognition: A Joint Experimental-Computational Study. [PDF]

Chemphyschem
The host–guest complexation of a new fluorescent probe called 7‐(diethylamino)‐4‐hydroxyquinoline‐2(1H)‐one (QD) and its inclusion complex with the Cucurbit[7]uril (CB7) macrocycle were studied within a joint experimental and computational study. Confinement alters the photophysical properties of the synthesized quinolinone derivative also offering a ...
Droguett K, Fierro H A, Aranda M, Zazza C, Aliaga ME.   +4 more
europepmc   +2 more sources

Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications. [PDF]

ChemistryOpen
Bifenthrin is a pyrethroid insecticide with two stereogenic centers, generating four stereoisomers with distinct physicochemical and electronic properties. A combined crystallographic and density functional theory study, supported by Hirshfeld surface, quantum theory of atoms in molecules, natural bond orbital, and reactivity descriptor analyses ...
Santos NCM, Coutinho ND, Duarte VS, Catao A, Aguiar ASN, Dias LD, Fajemiroye JO, Napolitano HB.   +7 more
europepmc   +2 more sources

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable [2]Rotaxane in CH2Cl2 Dilute Solution [PDF]

ChemistryOpen
A recently proposed pH‐ and redox‐driven tristable [2]rotaxane in CH2Cl2 dilute solution is investigated, combining converged Density Functional Theory (DFT)‐based electronic eigenstates. The theoretical picture that has emerged allows to identify the local supramolecular interaction patterns capable of modulating the mutual position of a DB24C8 ...
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +2 more sources

Halogen and Hydrogen Bonding in Halogenabenzene/NH₃ Complexes Compared Using Next-Generation QTAIM

Molecules, 2019
Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA
Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins   +5 more
doaj   +1 more source

On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

Crystals, 2021
This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha
Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev, Mikhail S. Grigoriev, Eugeniya V. Nikitina, Fedor I. Zubkov, Antonio Frontera   +6 more
doaj   +1 more source

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]

, 2010
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick, Heyndrickx, Wouter, Matito, Eduard, Salvador, Pedro, Sola, Miquel   +4 more
core   +1 more source

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Orbital: The Electronic Journal of Chemistry, 2023
Post-Hartree-Fock calculations performed at the MP2/aug-cc-pVDZ level of theory has been used to analyze the formation of intermolecular complexes between B5H11 and W = CO, NCH, NH3, H2O or HOCH3.
Maryam Salehnassaj, Mohsen Nikoorazm, Abedien Zabardasti, Hamid Goudarziafshar, Boaz Galdino Oliveira   +4 more
doaj   +1 more source

Halogen Bonds in Clathrate Cages: A Real Space Perspective [PDF]

, 2018
We thank the Spanish MINECO, grant CTQ2015-65790-P, and theFICYT ...
Costales Castro, María Aurora, Guevara Vela, José Manuel, Hernández Lamoneda, R., Martín Pendás, Ángel, Ochoa Resendiz, D.   +4 more
core   +2 more sources

Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies [PDF]

, 2009
A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach,
Andreas W. Götz, Bader R. F. W., F. L. Castillo-Alvarado, Gatti C., Gatti C., Juan I. Rodríguez, Keith T., Paul W. Ayers, Yang W.   +8 more
core   +3 more sources