Results 1 to 10 of about 1,337,527 (315)
Chemical reactivity, molecular electrostatic potential and in-silico analysis on benzimidazole fungicide benomyl [PDF]
Heliyon, 2022 We are reporting theoretical concepts and biological activity of benomyl using different techniques. The molecular orbital contributions are studied by using Total Density of States (TDOS) analysis.
G.P. Sheeja Mol +2 more
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Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity
Molecules, 2021 Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups.
Shridhar R. Gadre +2 more
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Molecular Electrostatic Potential and Noncovalent Interactions in Derivatives of Group 8 Elements [PDF]
Angew Chem Int Ed Engl, 2021 This communication reports experimental and theoretical evidences of σ‐hole interactions in adducts between nitrogen or oxygen nucleophiles and tetroxides of osmium or other group 8 elements.
A. Daolio +6 more
semanticscholar +2 more sources
Mapping the molecular electrostatic potential of fullerene [PDF]
Egyptian Journal of Chemistry, 2019 Fullerene (C60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C60. C60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively. The studied structures
M. Ibrahim
openaire +2 more sources
Results in Chemistry, 2023 This study examines the impact of structure on the physicochemical and biological properties of 4-nitroaniline-based formazyl and diazenyl compounds with non-identical substituents.
Rajeena Chennikkad +5 more
doaj +1 more source
Ability of Lewis Acids with Shallow σ-Holes to Engage in Chalcogen Bonds in Different Environments
Molecules, 2021 Molecules of the type XYT = Ch (T = C, Si, Ge; Ch = S, Se; X,Y = H, CH3, Cl, Br, I) contain a σ-hole along the T = Ch bond extension. This hole can engage with the N lone pair of NCH and NCCH3 so as to form a chalcogen bond.
Rafał Wysokiński +3 more
doaj +1 more source
Molecular electrostatic potentials by systematic molecular fragmentation [PDF]
The Journal of Chemical Physics, 2013 A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions.
Reid, David M, Collins, Michael A
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Chemistry, 2023 Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic potential above the central areas of the molecular surface is ...
Danijela S. Kretić +2 more
doaj +1 more source
, 2021 We have used Molecular Electrostatic Potential (MEP) surface analysis as a web based theoretical tool to visualize and support our experimental finding on existence of C-H••• anion & anion•••π interactions in receptor-anion complexes.
S. Lakshminarayanan +4 more
semanticscholar +1 more source
Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment
Molecules, 2021 Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−.
Anna Grabarz +3 more
doaj +1 more source