Results 1 to 10 of about 6,048 (214)
Chiral and steric effects in ethane: A next generation QTAIM interpretation [PDF]
Chemical Physics Letters, 2022 We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_σ$ isomer in addition to $S_σ$ and $R_σ$ stereoisomers in the stress tensor trajectory $U_σ$-space.
Li, Zi +5 more
exaly +7 more sources
DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes
Main Group Metal Chemistry, 2019 Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped ...
Alver Özgür +3 more
doaj +2 more sources
Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane-Based Switches, Shuttles, and Tristable Devices in Solution. [PDF]
ChemistryOpenThis contribution highlights recent studies focused on mechanically interlocked molecules. By combining density functional theory‐converged wavefunctions with highly effective real‐space algorithms for visualizing and quantifying covalent bonds and noncovalent interactions, a first‐principles description of the driving forces governing molecular motion,
Zazza C.
europepmc +2 more sources
The Sulfonation of Acetone: Characterization of Acetonedisulfonic Acid and Its Salts. [PDF]
ChempluschemAcetonedisulfonic acid and some of its salts were structurally elucidated. Depending on the counterion, either strong hydrogen bonding or different coordination behaviors are found, showing the potential tunability of functionalized (organo)sulfonates. We report the synthesis of acetonedisulfonic acid ([(HOSO2CH2)2CO], ADSA) by slow reaction of acetone
Langwald J +3 more
europepmc +2 more sources
The Cis-Effect Explained Using Next-Generation QTAIM
Molecules, 2022 We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule.
Yuting Peng +7 more
doaj +5 more sources
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 ...
Gabriel J. Buralli +4 more
doaj +3 more sources
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
doaj +1 more source
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
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
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
doaj +1 more source