Results 51 to 60 of about 5,414 (187)
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
, 2016 Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh +7 more
core +2 more sources
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
core +1 more source
Advanced Science, EarlyView.A hierarchically structured Fe‐BTC‐PMA immobilized 3D‐printed platform is engineered as a robust artificial enzyme for colorimetric glucose sensing. The hybrid architecture efficiently activates H2O2 to drive TMB oxidation. This integrated system enables sensitive, reusable, and scalable detection with enhanced catalytic stability and analytical ...
Paramita Koley +10 more
wiley +1 more source
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
doaj +1 more source
Bulletin of the Chemical Society of Ethiopia, 2017 The theoretical calculations of the complexes formed by pyrazine (PZ) with hypohalous acids (HOX; X= F, Cl, Br and I) have been carried out at the MP2/6-311++G(2d,2p) computational level. PZ and HOX molecules could have three different types of interactions including hydrogen bond (N∙∙∙H) and halogen bonds (N∙∙∙X, p∙∙∙X). The nature of halogen atom has
A. Zabardasti +2 more
openaire +3 more sources
Isolation und Reaktivtät eines quadratisch‐planaren Trisamidosilans
Angewandte Chemie, EarlyView.Wir berichten über die Synthese und umfassende Charakterisierung eines quadratisch‐planaren Si(+IV)‐Hydrids, das von einem unsymmetrischen, trianionischen und dearomatisierten N,N,N‐Pincerliganden stabilisiert wird. Dieses System ermöglicht eine Element–Liganden‐kooperative Reaktivität als Alternative zur siliciumzentrierten Redoxchemie und erweitert ...
David M. J. Krengel +5 more
wiley +1 more source