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

2002 ◽  
Vol 06 (09) ◽  
pp. 556-562 ◽  
Author(s):  
Petr Toman ◽  
Stanislav Nešpůrek ◽  
Kyuya Yakushi
Keyword(s):  
Infrared Spectroscopy ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Electronic States ◽  
Closed Shell ◽  
Open Shell ◽  
Electron Configuration ◽  
Shell System ◽  
Line Intensities ◽  
Open Shell System

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.

Spin Transfer and Solvato-/Thermochromism Induced by Intramolecular Electron Transfer in a Purely Organic Open-Shell System

2005 ◽  
Vol 44 (44) ◽  
pp. 7277-7280 ◽  
Author(s):  
Shinsuke Nishida ◽  
Yasushi Morita ◽  
Kozo Fukui ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Open Shell ◽  
Spin Transfer ◽  
Intramolecular Electron Transfer ◽  
Shell System ◽  
Open Shell System

Spin Transfer and Solvato-/Thermochromism Induced by Intramolecular Electron Transfer in a Purely Organic Open-Shell System

2005 ◽  
Vol 117 (44) ◽  
pp. 7443-7446 ◽  
Author(s):  
Shinsuke Nishida ◽  
Yasushi Morita ◽  
Kozo Fukui ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Open Shell ◽  
Spin Transfer ◽  
Intramolecular Electron Transfer ◽  
Shell System ◽  
Open Shell System

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

2020 ◽  
Author(s):  
Fu Kit Sheong ◽  
Jing-Xuan Zhang ◽  
Zhenyang Lin
Keyword(s):  
Rational Design ◽  
Research Effort ◽  
Open Shell ◽  
Coordination Complexes ◽  
Organic Radicals ◽  
Analysis Framework ◽  
Spin Orbital ◽  
Metal Catalysis ◽  
Shell System ◽  
Open Shell System

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>

scholarly journals Microhydration of substituted diamondoid radical cations of biological relevance: infrared spectra of amantadine+-(H2O)n = 1–3 clusters

2020 ◽  
Vol 22 (48) ◽  
pp. 28123-28139
Author(s):  
Martin Andreas Robert George ◽  
Friedrich Buttenberg ◽  
Marko Förstel ◽  
Otto Dopfer
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Radical Cation ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Radical Cations ◽  
Pharmaceutical Drug ◽  
Biological Relevance ◽  
Hydrated Clusters

Stepwise microhydration of the radical cation of the pharmaceutical drug amantadine is characterized by infrared spectroscopy and quantum chemical calculations of size-selected hydrated clusters.

scholarly journals Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Isaac Alcón ◽  
Raúl Santiago ◽  
Jordi Ribas-Arino ◽  
Mercè Deumal ◽  
Ibério de P. R. Moreira ◽  
...  
Keyword(s):  
Conformational Changes ◽  
Electronic States ◽  
Closed Shell ◽  
Open Shell ◽  
External Control ◽  
Organic Radical ◽  
Nanoscale Device ◽  
Experimental Realization ◽  
Molecular Scale ◽  
Covalently Linked

AbstractControlling the electronic states of molecules is a fundamental challenge for future sub-nanoscale device technologies. π-conjugated bi-radicals are very attractive systems in this respect as they possess two energetically close, but optically and magnetically distinct, electronic states: the open-shell antiferromagnetic/paramagnetic and the closed-shell quinoidal diamagnetic states. While it has been shown that it is possible to statically induce one electronic ground state or the other by chemical design, the external dynamical control of these states in a rapid and reproducible manner still awaits experimental realization. Here, via quantum chemical calculations, we demonstrate that in-plane uniaxial strain of 2D covalently linked arrays of radical units leads to smooth and reversible conformational changes at the molecular scale that, in turn, induce robust transitions between the two kinds of electronic distributions. Our results pave a general route towards the external control, and thus technological exploitation, of molecular-scale electronic states in organic 2D materials.

A “pseudo-potential”study on Roothaan's open-shell system

1974 ◽  
Vol 29 (2) ◽  
pp. 232-235 ◽  
Author(s):  
S. Narita ◽  
K. Sazi ◽  
Y.J. l'Haya
Keyword(s):  
Open Shell ◽  
Shell System ◽  
Potential Study ◽  
Pseudo Potential ◽  
Open Shell System

scholarly journals Evaluation of the one electron expeetation values for different wave functions

2004 ◽  
Vol 1 (2) ◽  
pp. 336-339
Author(s):  
Baghdad Science Journal
Keyword(s):  
Wave Function ◽  
Slater Determinant ◽  
Open Shell ◽  
Wave Functions ◽  
Expectation Values ◽  
Electronic Density ◽  
Shell System ◽  
Positioning Technique ◽  
The One ◽  
Open Shell System

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.

Sign in / Sign up

Export Citation Format

Share Document