Atoms in molecules

On the Electronic Structure ofmer,trans‐[RuCl3(1H‐indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study

“…The localized orbitals are a useful tool for elucidating electronic structures, providing essential information about the shapes and types of bonds between atoms as well as about the lone pairs and core parts of atoms. Quantum Theory of Atoms-in-Molecules (QTAIM) analysis is based on the topological analysis of electron density ρ(r), [42,43] which results in partitioning of the electron density into domains associated with individual atoms. The integration of the electron density within the individual domains provides the QTAIM atomic charges.…”

“…The localized orbitals (1-3) and DAFH analysis [39][40][41] (1) were used to further elucidate the electron structure of the {Ru(NO)} 6 fragment in 1. QTAIM [42,43] and Mulliken population analyses (MPA) were performed to gain insight into the nature of the coordination bonds. The redox behavior of the studied species has been qualitatively considered by comparison of the HOMO-LUMO orbitals of the studied compounds.…”

An Experimental and Computational Study of β-AgVO3: Optical Properties and Formation of Ag Nanoparticles

“…The relationship between charge density topology and elements of molecular structure and bonding was noted by Bader 35 . This relationship, Bader's quantum theory of atoms in molecules (QTAIM) [35][36][37] , is now a well-recognized tool for analyzing electron density, describing interatomic interactions, and rationalizing chemical bonding. Table 1, in which the statistic fitting parameters (R wp and GOF) indicate the quality of structural refinement data is acceptable.…”

Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study

“…It was shown in many papers [26][27][28][29] that the topological parameters reflect the character of chemical bonding and their strength by using Bader's 'Atoms in Molecules Quantum Theory' (QTAIM), in particular hydrogen bonds [9,30]. Koch and Popelier [31] proposed eight criteria of the existence of hydrogen bonds based on the electron density ρ(r)…”