Results 11 to 20 of about 2,403 (150)

Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM [PDF]

Nanochemistry Research, 2023
In this work, the potentials of Sc-, Ti-, and Zn-doped BN nanosheets for adsorbing and detecting the amantadine drug were studied by using density functional theory (DFT), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM).
Ebrahim Saedi khosroshahi, Ladan Edjlali, Farnaz Behmagham, Mirzaagha Babazadeh, Elnaz Ghasemi   +4 more
doaj   +1 more source

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

Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach

Crystals, 2017
Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural ...
Sławomir J. Grabowski
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

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

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

Química Nova, 2008
The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented.
Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns   +4 more
doaj   +1 more source

Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules, 2021
X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, Daron E. Janzen   +4 more
doaj   +1 more source

Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach

Journal of Molecular Modeling, 2010
Topological analysis based on DFT calculations regarding proton transfer reaction in salicylideneaniline (SA) was performed to scrutinize possible changes in the intramolecular H-bond, π-electron delocalization and aromaticity levels of certain fragments.
Karabiyik, Hasan, Sevincek, Resul, Petek, Hande, Aygun, Muhittin   +3 more
openaire   +4 more sources

Application of the quantum theory of atoms in molecules (QTAIM) to the study of the enzymatic kinetic resolution of propranolol, an amino alcohol with pharmaceutical applications

Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular, 2020
Propranolol, ((R,S)-1-iso-propylamino-3-(1-naphthoxy)-2-propanol), is a β-adrenergic antagonist and is commercially available as a racemic mixture. Only the S-enantiomer has the desired therapeutic effect. Therefore, many researchers have been working on strategies to obtain S-propranolol with high enantiomeric purity.
D.A. Rincón, M.C. Daza, M. Doerr
openaire   +1 more source

Physical Nature of Interactions in Zn^IIComplexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies [PDF]

The Journal of Physical Chemistry A, 2014
In the present account factors determining the stability of ZnL, ZnL2, and ZnL3 complexes (L = bpy, 2,2′-bipyridyl) were characterized on the basis of various techniques: the quantum theory of atoms in molecules (QTAIM), energy decomposition schemes based on interacting quantum atoms (IQA), and extended transition state coupled with natural orbitals ...
Cukrowski, Ignacy, De Lange, Jurgens Hendrik, Mitoraj, Mariusz Pawel   +2 more
openaire   +4 more sources