Results 61 to 70 of about 5,414 (187)
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
doaj +1 more source
Isolation and Reactivity of a Square‐Planar Trisamido Silane
Angewandte Chemie International Edition, EarlyView.We report the synthesis and comprehensive characterisation of a square‐planar Si(+IV) hydride supported by an unsymmetric, trianionic and dearomatised N,N,N‐pincer ligand. This system enables element–ligand cooperative reactivity as an alternative to silicon‐centred redox chemistry, illuminating a largely unexplored regime in high‐valent silicon ...
David M. J. Krengel +5 more
wiley +1 more source
What can tell the quantum chemical topology on carbon–astatine bonds? [PDF]
, 2015 International audienceThe nature of carbon-astatine bonds involved in some model species that mimic 211 At-labelled biomolecules, was investigated by means of ELF and QTAIM analyzes in a context of two-component relativistic computations.
Amaouch, Mohamed +3 more
core +3 more sources
Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study
Advanced Physics Research, EarlyView.P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali +3 more
wiley +1 more source
RSC Advances, 2017 Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess.
Avijit Rakshit +3 more
openaire +2 more sources
Unlocking Heterobimetallic Architectures in a Symmetric PNNP Ligand Environment
Chemistry – A European Journal, EarlyView.A symmetric PNNP ligand enables the modular assembly of heterobimetallic ZnRu and CoRu complexes from a mononuclear Ru(II) precursor. Ligand deprotonation triggers dearomatization and contraction of the metal–metal distance. Combined DFT and QTAIM analyses reveal metallophilic interaction in CoRu but not in ZnRu, highlighting controllable geometric and
Stanislav Melnikov +4 more
wiley +1 more source
ChemPhysChem, Volume 26, Issue 6, March 15, 2025.The ionization of anthracene, acridine, and phenazine has been explored, along with the removal of one and two hydrogen atoms, to provide valuable information for astrochemists and to understand the behavior of the resulting structures and their electronic reorganization. Abstract In this study, we systematically explored the stability and isomerism of
Khaldia Zghida +3 more
wiley +1 more source
Quantum Topological Atomic Properties of 44K molecules
Scientific DataWe present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González +5 more
doaj +1 more source
Molecules, 2022 The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan +2 more
doaj +1 more source
Covalency and ionicity do not oppose each other : relationship between Si-O bond character and basicity of siloxanes [PDF]
, 2018 Covalency and ionicity are orthogonal rather than antipodal concepts. We demonstrate for the case of siloxane systems [R3Si-(O-SiR2)(n)-O-SiR3] that both covalency and ionicity of the Si-O bonds impact on the basicity of the Si-O-Si linkage.
Beckmann, Jens +9 more
core +1 more source