Results 91 to 100 of about 3,461 (198)

High‐Pressure Synthesis and Chemical Bonding of Mg3BiN

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
The anti‐perovskite Mg3BiN is obtained by high‐pressure high‐temperature reaction of Mg–Bi mixture with boron nitride serving as crucible material. The compound is electron precise with essentially ionic bonding, and DOS calculations indicate semiconducting behavior.
Teuta Neziraj, Ulrich Burkhardt, Marcus Schmidt, Walter Schnelle, Yuri Grin, Ulrich Schwarz   +5 more
wiley   +1 more source

Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potentia

, 2019
Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studies of bilayer models of nonhydrogenated MoS2, CoMoS, and NiMoS phases have been performed.
Aray, Yosslen
core   +1 more source

Synthesis and Thermolysis of Ylidyl‐Substituted Stannylenes

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
The synthesis of an amino(ylidyl)stannylene is reported. The title compound was characterized via X‐ray diffraction and features a Sn2C2 heterocycle. Thermal treatment of the stannylene leads to the elimination of the amine. The products of the thermolysis are discussed.
Pascal Weisenburger, Emily Bitzer, Christopher E. Anson, Frank Breher   +3 more
wiley   +1 more source

How Long Is the Coast of Quantum Chemistry? Or, How to Evaluate Density Functional Theory as a Scientific Revolution

Natural Sciences, Volume 6, Issue 3, July 2026.
Within quantum chemistry, density functional theory (DFT) is a revolution. This serves as an example of a multitude of other scientific events, supporting the idea that revolutions are always large, if observed with the appropriate magnification. ABSTRACT Distinguishing scientific revolutions from normal science is a subjective, conflicting matter ...
Sebastian Kozuch
wiley   +1 more source

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, Parlak Cemal, Umar Yunusa, Ramasami Ponnadurai   +3 more
doaj   +1 more source

Phosphoryl Halogen and Hydrogen Bonding Controls the Solid‐State Structures of Aryl Halide‐Containing Phosphonates

European Journal of Inorganic Chemistry, Volume 29, Issue 17, 17 June 2026.
Intramolecular (RO)2PO→Halogen interaction versus intermolecular (RO)2PO···HOH hydrogen bonds. Although the O···I distance is shorter than the sum of the van der Waals radii of the atoms involved, there is no covalency involved in this interaction.
David Mross, Paweł Horeglad, Bastian Grabe, Wolf Hiller, Vito Lippolis, Massimiliano Arca, Klaus Jurkschat   +6 more
wiley   +1 more source

Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks

, 2014
The authors thank EaStCHEM, the Royal Society (for a Wolfson Merit Award for D.O’H.) and CNPq and FAPESP are also gratefully acknowledged for the studentships (to R.A.C.
Rodrigo A. Cormanich (1751113), Cormanich, Rodrigo A., Rittner, Roberto, Roberto Rittner (364724), O'Hagan, David, Michael Bühl (1317231), David O’Hagan (1313640), Buehl, Michael   +7 more
core   +1 more source

A Crystalline Ylide‐Stabilized Stibenium Cation

European Journal of Inorganic Chemistry, Volume 29, Issue 17, 17 June 2026.
The isolation of a stibenium cation stabilized by two thiophosphinoyl‐tethered ylide groups is reported. The cation is accessible via salt metathesis of the metalated ylide with SbCl3 and features CSb single bonds, with lone pairs remaining localized at the ylidic carbon atoms.
Daniel Knyszek, Margarita Shishkova, Leif Kelling, Henning Steinert, Viktoria H. Gessner   +4 more
wiley   +1 more source

QTAIM and the Interactive Conception of Chemical Bonding [PDF]

, 2018
Quantum physics is the foundation for chemistry, but the concept of chemical bonding is not easily reconciled with quantum mechanical models of molecular systems. The quantum theory of atoms in molecules (QTAIM), developed by Richard F.W.
Esser, Stephen
core  

DFT investigation of role of N – H⋯O and N – H⋯π interactions in the stabilization of the hydrogen bonded complexes of anisole with aromatic amines

Heliyon, 2019
Theoretical investigations have been performed on hydrogen (H-) bonded complexes of two aromatic amines with anisole to investigate the effect of the methyl substituent on N ̶ H⋯O and N ̶ ̶H⋯π interactions.
Anil Singh Rajpurohit, R. Rajesh, R. Raj Muhamed, M. Jaccob, A. Justin Adaikala Baskar, V. Kannappan   +5 more
doaj   +1 more source