Results 51 to 60 of about 5,423 (180)
A quantitative definition of hypervalency [PDF]
, 2015 From the inception of Lewis’ theory of chemical bonding, hypervalency has remained a point of difficulty that has not been fully resolved by the currently accepted qualitative definition of this term.
Durrant, Marcus
core +1 more source
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 +4 more
doaj +1 more source
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 +7 more
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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 +3 more
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Scientific Reports, 2023 The stability of three supramolecular naostructures, which are formed through the aggregation of identical belts of [12] arene containing p-nitrophenyllithium, 1,4-dilithiatedbenzene and 1,4-dinitrobenzene units, is investigated by density functional ...
Forough Rezaie, Siamak Noorizadeh
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Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
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The mutual influence of Y⋯N and H⋯H interactions in XHY⋯NCH⋯HM complexes (X = F, Cl, Br; Y = S, Se; M = Li, Na, BeH, MgH): Tuning of the chalcogen bond by dihydrogen bond interaction [PDF]
, 2016 The equilibrium structures, interaction energies, and bonding properties of ternary XHY⋯NCH⋯HM complexes are studied by ab initio calculations, where X = F, Cl, Br, Y = S, Se, and M = Li, Na, BeH, MgH.
Asadollahi, S. +2 more
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The nature of halogen bonding: insights from interacting quantum atoms and source function studies
IUCrJA detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati +3 more
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Beilstein Journal of Organic Chemistry, 2012 The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities ...
Tânia A. O. Fonseca +5 more
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π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes
Crystals, 2022 The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center
Sławomir J. Grabowski
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