orbital theory
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AbstractIn this report, the galvanic corrosion inhibition between Cu and Ru metal films is studied, based on bonding orbital theory, using pyridinecarboxylic acid groups which show different affinities depending on the electron configuration of each metal resulting from a π-backbonding. The sp2 carbon atoms adjacent to nitrogen in the pyridine ring provide π-acceptor which forms a complex with filled d-orbital of native oxides on Cu and Ru metal film. The difference in the d-orbital electron density of each metal oxide leads to different π-backbonding strength, resulting in dense or sparse adsorption on native metal oxides. The dense adsorption layer is formed on native Cu oxide film due to the full-filled d-orbital electrons, which effectively suppresses anodic reaction in Cu film. On the other hand, only a sparse adsorption layer is formed on native Ru oxide due to its relatively weak affinity between partially filled d-orbital and pyridine groups. The adsorption behaviour is investigated through interfacial interaction analysis and electrochemical interaction evaluation. Based on this finding, the galvanic corrosion behaviour between Cu and Ru during chemical mechanical planarization (CMP) processing has been controlled.

Yb14MnSb11 and Yb14MgSb11 have rapidly risen to prominence as high-performing p-type thermoelectric materials for potential deep space power generation. However, the fairly complex crystal structure of 14-1-11 Zintl compounds renders the interpretation of the electronic band structure obscure, making it difficult to chemically guide band engineering and optimization efforts. In this work, we delineate the valence balanced Zintl chemistry of A14MX11 compounds (A = Yb, Ca; M = Mg, Mn, Al, Zn, Cd; X = Sb, Bi) using molecular orbital theory analysis. By analyzing the electronic band structures of Yb14MgSb11 and Yb14AlSb11 , we show that the conduction band minimum is composed of either an antibonding molecular orbital originating from the (Sb3)7− trimer, or a mix of atomic orbitals of A, M, and X. The singly degenerate valence band is comprised of non-bonding Sb p-z orbitals primarily from the Sb atoms in the (MSb4)m- tetrahedra and the of isolated Sb atoms distributed throughout the unit cell. Such a chemical understanding of the electronic structure enables strategies to engineer electronic properties (e.g., the band gap) of A14MX11 compounds.

Chemical Bonding II: Modern Theories of Chemical Bonding explains four bonding theories related to molecular geometry and bonding. Lewis structures and the Valence-Shell Electron-Pair Repulsion (VSEPR) model are used to describe and predict the electron group geometry, molecular geometry and shapes of molecules. The VSEPR model is then used to predict molecular polarity as a function of shape. This leads to Valence Bond Theory, which uses the principles of orbital overlap and hybridization of atomic orbitals to describe chemical bonding. Finally the Molecular Orbital Theory (MOT) based on electron delocalization is discussed in terms of bonding and anti-bonding molecular orbitals.

Collaboration is regarded as one of the core competences of the 21st century when it comes to complex problem solving. In response to high dropout rates among STEM students, we developed a digital-collaborative intervention on a difficult topic, MO theory, for first-year chemistry students. First, students work independently in a Digital Learning Environment (DLE). Afterwards, they collaborate in small groups and create Concept Maps on MO theory. We evaluate this intervention through knowledge tests, tests of attractiveness, cognitive load, and usability during the DLE and concept mapping process, as well as audio and screen recordings during the collaborative group processes. This paper presents the detailed study design together with results from a first study in January 2021, focusing on the practicability of the intervention and students’ feedback. Overall, each small group succeeded in creating a Concept Map. Students rated all phases of the intervention as attractive, with high usability and low cognitive load, although the interactive videos scored better for attractiveness and usability than the concept mapping process. On that basis, first adjustments for a second cycle of the intervention, which will be conducted in January 2022, were derived.

Every molecule has two or more atoms linked to each other through a bond. The number of bonds between two atoms is called bond order. Hence, the bond order gives information about the total number of bonds between two atoms. Besides, different methods and definitions have been given to find out an exact bond order based on various theories. The most acceptable theory to find an exact bond order is the molecular orbital theory. Using this theory, the whole electronic configuration of the molecule is written first, then total electrons present in bonding orbitals as well as antibonding orbitals are counted. After that, the bond order is calculated using an old and time-consuming formula. The presented paper describes an advanced, easy, and time-saving method, named as an advanced trick/method, with a new formula to find out an exact bond order. In this trick, only total electrons and the number of antibonding electrons is considered to calculate the bond order using developed strategy with practical examples.

We report in this paper the total energies of the 2p2 1D, 3d2 1G, 4f2 1I doubly excited states of Helium isoelectronic sequence with nuclear charge Z ≤ 20. Calculations are performed using the Modified Atomic Orbital Theory (MAOT) [1;2] in the framework of a variational procedure. The purpose of this study required a mathematical development of the Hamiltonian applied to Slater-type wave function [3] combining with Hylleraas-type wave function [4]. The study leads to analytical expressions which are carried out under special MAXIMA computational program. This proposed MAOT variational procedure, leads to accurate results in good agreement as well as with available other theoretical results than experimental data. In the present work, a new correlated wave function is presented to express analytically the total energies for each 2p2 1D, 3d2 1G, 4f 2 1I Doubly Excited States (DES) in the He-like systems. The present accurate data may be a useful guideline for future experimental and theoretical studies in the (nl2 ) systems.