Featuring a new computational protocol for the estimation of intensity and overall quantum yield in lanthanide chelates with applications to Eu(III) mercapto-triazole Schiff base ligands

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

“…QTAIM calculations were performed utilizing the extended wave-function files (.wfn) as inputs for Multiwfn software. OP/TOP calculations were performed with our newly developed toolkit module in ChemBOS (). , Occupied localized molecular orbitals were calculated using the Pipek–Mezey scheme based on the Becke population implemented in the Multiwfn package …”

“…Additionally, the local vibrational mode (LVM) theory 23−25 developed by Konkoli and Cremer 26 is a powerful tool for deriving chemical bond local mode properties from normal vibrational modes. LVM analysis has led to a new way of analyzing vibrational spectra, as shown in recent applications such as the investigation of pK a probes, 27 to gain insights into vibrational Stark effect probes, 28 the analysis of characteristic vibrational coupling in nucleobases and Watson−Crick base pairs of DNA, 29 bond strength in biological systems through quantum-mechanics/molecular-mechanics (QM/MM), 25,30,31 the assessment of underlying properties of lanthanide compounds, 32 and the recent evaluation of protein−ligand hydrogen bond strength patterns. 33 The overlap property (OP) model, introduced by Malta and colleagues, 34 is a set of chemical bonding descriptors that has recently been extended.…”

“…QTAIM calculations were performed utilizing the extended wave-function files (.wfn) as inputs for Multiwfn 86 software. OP/TOP calculations were performed with our newly developed toolkit 43 module in ChemBOS (www.chembos. website).…”

“…Originally designed to analyze diatomic (or diatomic-like) systems, the OP model was primarily used to describe Ln–L bonds in lanthanide complexes . However, it has since been successfully applied to a range of systems, including diatomics, molecular, coordination compounds, and solid-state materials. − Understanding the overlap polarizability is key to understanding the relationship between 4f–4f transition intensities and the Ln–L covalent character. − The OP model has also been expanded to calculate overlap properties in polyatomic molecules through localized molecular orbitals, such as the Pipek–Mezey localization method, which can be done using various atomic charge partitioning methods, including Mulliken, Löwdin, Hirshfeld, Bader, and Becke populations . Moreover, the OP approach has been applied to describe chemical bonding in organic reaction systems, yielding results in excellent agreement with other chemical bonding analysis models, such as QTAIM and LVM. − …”

Quantum Mechanical Assessment of Protein–Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory

“…[ 133 ], and hydrogen bonds [ 30 , 134 , 135 , 136 , 137 , 138 , 139 , 140 , 141 , 142 ]. Recently, the quantitative assessment of bond strength in biological systems applying a QM/MM methodology [ 143 , 144 , 145 ] and the analysis of bonding in actinide and lanthanide compounds have been added to the LMA repertoire [ 146 , 147 , 148 ]. LMA also successfully revised a number of concepts, such as the characterization of metal-ligand interactions, replacing the Tolman electronic parameter (TEP) with the more accurate metal-ligand electronic parameter (MELP), based on local mode force constants [ 149 , 150 , 151 , 152 , 153 ].…”