Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

Due to the recent rise in the interests and research effort on first-row transition metal catalysis and other radical-related reactions, open-shell system is playing a much more important role in modern chemistry. However, the development of bonding analysis tools for open-shell system is still lagging behinid. In this work, we will present the principal interacting spin orbital (PISO) analysis, which is an analysis framework developed based on our previous principal interacting orbital (PIO) analysis. We will demonstrate the power of our framework to analyze different kinds of open-shell systems, ranging from simple organic radicals to much more complicated coordination complexes, from which we can see how different kinds of odd electron bonds could be identified. We will also illustrate its ability to be used in the analysis of chemical reaction, through which we can observe subtle patterns that could be helpful for tuning or rational design of related reactions.<br>

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

Due to the recent rise in the interests and research effort on first-row transition metal catalysis and other radical-related reactions, open-shell system is playing a much more important role in modern chemistry. However, the development of bonding analysis tools for open-shell system is still lagging behinid. In this work, we will present the principal interacting spin orbital (PISO) analysis, which is an analysis framework developed based on our previous principal interacting orbital (PIO) analysis. We will demonstrate the power of our framework to analyze different kinds of open-shell systems, ranging from simple organic radicals to much more complicated coordination complexes, from which we can see how different kinds of odd electron bonds could be identified. We will also illustrate its ability to be used in the analysis of chemical reaction, through which we can observe subtle patterns that could be helpful for tuning or rational design of related reactions.<br>

Evaluation of the one electron expeetation values for different wave functions

The aim of this work is to evaluate the onc-electron expectation values < r > from the radial electronic density funetion D(r) for different wave ?'unctions for the 2s state of Li atom. The wave functions used were published in 1963,174? and 1993 , respectavily. Using " " ' wave function as a Slater determinant has used the positioning technique for the analysis open shell system of Li (Is2 2s) State.

Electronic states and infrared spectroscopy of Ni- and Co-phthalocyanines: neutral and oxidized forms

Quantum chemical calculations reproduced the experimental infrared spectra of NiPc , NiPc ( AsF 6)0.5, CoPc , and CoPc ( AsF 6)0.5. The agreement in the changes of line intensities supports the ligand-centered oxidation in both NiPc ( AsF 6)0.5 and CoPc ( AsF 6)0.5. Whereas, electron configurations of NiPc and NiPc + as well as CoPc represent standard cases, i.e. they can be taken as a closed-shell and open-shell system, respectively, the electron configuration of CoPc + must be taken as an open-shell system (while the number of electrons is even) to get an agreement of theoretical and experimental infrared spectra.