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QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides [PDF]
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
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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 ...
Gladis L Sosa +2 more
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Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds [PDF]
MoleculesChemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza +4 more
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Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes [PDF]
Scientific ReportsIn order to protect living organisms and environment, the detection of highly volatile pollutants has drawn significant attention in today’s globe. C3N, a 2D crystalline semiconductor material with exciting electronic and physiochemical characteristics ...
Tayyabah Azam +4 more
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The impact of spiritual leadership on the decision-making process in the Kuwaiti ministries [PDF]
Management Science Letters, 2022 This study investigates the impact of spiritual leadership on the decision-making process in Kuwaiti ministries. Also, this study adopted a quantitative analytical, and descriptive approach.
Mubarak Motlaq Qtaim Almutairi +1 more
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Synthesis and topology analysis of chloridotriphenyl(triphenyl phosphate-κO)tin(IV)
Acta Crystallographica Section E: Crystallographic Communications, 2023 The title SnIV complex, [Sn(C6H5)3Cl(C18H15O4P)], is a formal adduct between triphenyl phosphate (PhO)3P=O and the stannane derivative chloridotriphenyltin, SnPh3Cl.
Serigne Fallou Pouye +7 more
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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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Molecules, 2022 The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and ...
Sajesh P. Thomas +6 more
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Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate
Crystals, 2020 The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN− ...
Natalia S. Soldatova +7 more
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Data to understand the nature of non-covalent interactions in the thiophene clusters
Data in Brief, 2022 We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates of all the structures of the
Alhadji Malloum, Jeanet Conradie
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