Absolutely localized molecular orbital energy decomposition analysis of C-H activation transition states (TSs), including Pt, Au, Ir, Ru, W, Sc, and Re metal centers, shows an electrophilic, ambiphilic, and nucleophilic charge transfer (CT) continuum irrespective of the bonding paradigm (oxidative addition, sigma-bond metathesis, oxidative hydrogen migration, 1,2-substitution). Pt(II) insertion...

The loca lized molecular o rbital theory and energy partiti on ing formali sm have been invoked to study the structure and bonding in ozone molecule. The range of in vestigati o n covers a large number o f conformations generated theore ti cally over the w ide range of apical angles between angular (C21.) to linear (0 =11 ) shapes. The results demonstrate that. s imilar to the bonding in dibora...

Exploratory synthesis in the area of polar intermetallics has yielded a rich variety of structures that offer clues into the transition in bonding between Zintl and Hume-Rothery phases. In this article, we present a bonding analysis of one such compound, Ca10Pt7Si3, whose large Ca content offers the potential for negative formal oxidation states on the Pt. The structure can be divided into a su...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

In this work, hydrogen-bonding interactions between apigenin and water/ethanol were investigated from a theoretical perspective using quantum chemical calculations. Two conformations of apigenin molecule were considered in this work. The following results were found. (1) For apigenin monomer, the molecular structure is non-planar, and all of the hydrogen and oxygen atoms can be hydrogen-bonding...

We have performed ab initio molecular dynamics simulations to study the nature of the synchronous double proton transfer in formic acid dimer. In order to understand the evolution of the bonding during the double proton transfer, we have used the electron localization function and the molecular orbital isosurfaces. During the dynamics of the double proton transfer in formic acid dimer the two f...

Singly occupied molecular orbital?highest orbital (SOMO?HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO lower energy than doubly orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as switch bond dissociation and generation of high-spin species on one-electron oxidation. In addition, pronounced photostability these has been reported rece...

The nature of the effective interaction responsible for pairing in high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using simplified single-band Hubbard model, which does not explicitly consider orbital degrees freedom relevant CuO$_2$ planes. Here, we use a dynamic cluster quantum Monte Carlo approximation to study structure three-band tre...

The most populated structure of tetrahydrofuran (THF) has been investigated in our previous study using electron momentum spectroscopy (EMS). Because of the relatively low impact energy (600 eV) and low energy resolution (DeltaE = 1.20 eV) in the previous experiment, only the highest occupied molecular orbital (HOMO) of THF was investigated. The present study reports the most recent high-resolu...