Synthesis and magnetic properties of a new complex made up of Mn(hfac)2 and a radical with a triplet ground state

2000 ◽  
Vol 24 (7) ◽  
pp. 537-539 ◽  
Author(s):  
Hitoshi Kumagai ◽  
Yuko Hosokoshi ◽  
Ashot S. Markosyan ◽  
Katsuya Inoue
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Triplet Ground State

scholarly journals Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

2021 ◽  
Author(s):  
Rishu Khurana ◽  
Ashima Bajaj ◽  
Md. Ehesan Ali
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Energy Gap ◽  
Molecular Magnets ◽  
Triplet Ground State ◽  
Spin Contamination ◽  
Occupation Numbers ◽  
Ferromagnetic Interactions ◽  
Homo Lumo ◽  
The Way

<div>In the quest of obtaining organic molecular magnets based on stable diradicals, we have tuned the inherent zwitterionic ground state of tetraphenylhexaazaanthracene (TPHA), the molecule embraced with two Blatter’s moieties, by adopting two different strategies. In the first strategy, we have increased the length of the coupler between the two radical moieties and observed a transition from zwitterionic ground state to diradicalized state. With larger coupler, remarkably strong ferromagnetic interactions are realized based on DFT and WFT based CASSCF/NEVPT2 methods. An analysis based on extent of spin contamination, CASSCF orbitals occupation numbers, HOMO-LUMO and SOMOs energy gap is demonstrated that marks the transition of ground state in these systems. In another approach, we systematically explore the effect of push-pull substitution on the way to obtain molecules based on TPHA skeleton with diradicaloid state and in some cases, even triplet ground state.</div>

scholarly journals Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

2021 ◽  
Author(s):  
Rishu Khurana ◽  
Ashima Bajaj ◽  
Md. Ehesan Ali
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Energy Gap ◽  
Molecular Magnets ◽  
Triplet Ground State ◽  
Spin Contamination ◽  
Occupation Numbers ◽  
Ferromagnetic Interactions ◽  
Homo Lumo ◽  
The Way

<div>In the quest of obtaining organic molecular magnets based on stable diradicals, we have tuned the inherent zwitterionic ground state of tetraphenylhexaazaanthracene (TPHA), the molecule embraced with two Blatter’s moieties, by adopting two different strategies. In the first strategy, we have increased the length of the coupler between the two radical moieties and observed a transition from zwitterionic ground state to diradicalized state. With larger coupler, remarkably strong ferromagnetic interactions are realized based on DFT and WFT based CASSCF/NEVPT2 methods. An analysis based on extent of spin contamination, CASSCF orbitals occupation numbers, HOMO-LUMO and SOMOs energy gap is demonstrated that marks the transition of ground state in these systems. In another approach, we systematically explore the effect of push-pull substitution on the way to obtain molecules based on TPHA skeleton with diradicaloid state and in some cases, even triplet ground state.</div>

scholarly journals Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene”

2018 ◽  
Vol 3 (8) ◽  
pp. 2390-2397 ◽  
Author(s):  
Vaishali Sharma ◽  
Narayan Som ◽  
Shweta D Dabhi ◽  
Prafulla K Jha
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Triplet Ground State ◽  
Electronic And Magnetic Properties

WANG–LANDAU SIMULATION ON THERMODYNAMIC AND MAGNETIC PROPERTIES OF HONEYCOMB LATTICE

2011 ◽  
Vol 25 (26) ◽  
pp. 3435-3442
Author(s):  
XIAOYAN YAO
Keyword(s):  
Magnetic Field ◽  
Monte Carlo Simulation ◽  
Magnetic Properties ◽  
Free Energy ◽  
Magnetic Susceptibility ◽  
Magnetic Property ◽  
Ground State ◽  
Antiferromagnetic Order ◽  
Honeycomb Lattice ◽  
Antiferromagnetic Ising Model

Wang–Landau algorithm of Monte Carlo simulation is performed to understand the thermodynamic and magnetic properties of antiferromagnetic Ising model on honeycomb lattice. The internal energy, specific heat, free energy and entropy are calculated to present the thermodynamic behavior. For magnetic property, the magnetization and magnetic susceptibility are discussed at different temperature upon different magnetic field. The antiferromagnetic order is confirmed to be the ground state of the system, and it can be destroyed by a large magnetic field.

scholarly journals A Class of Non-Kekulé Molecules with Low Excitation Energies

2007 ◽  
Vol 62 (11) ◽  
pp. 1433-1436
Author(s):  
Fritz Dietz ◽  
Nedko Drebov ◽  
Nikolai Tyutyulkov
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Excitation Energies ◽  
Triplet Ground State ◽  
Molecular Systems ◽  
Structural Principle

A class of non-Kekulé molecular systems with a new structural principle and low excitation energies or with a triplet ground state was investigated theoretically. The systems consist of a non-Kekulé monoradical, possessing a non-bonding molecular orbital linked in a specific way to another monoradical.

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