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>

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

Synthesis of Novel Substituted 1,5-Benzothiazepines Containing 1,4-Benzodioxane Sulfonyl Moiety

2019 ◽  
Vol 4 (2) ◽  
pp. 70-76
Author(s):  
Sandhya Chhakra ◽  
A. Mukherjee ◽  
H.L. Singh ◽  
Suresh Singh Chauhan
Keyword(s):  
13C Nmr ◽  
Ground State ◽  
Mobile Phase ◽  
Energy Gap ◽  
Sulfonyl Chloride ◽  
Frontier Molecular Orbitals ◽  
Efficient Synthesis ◽  
Lumo Energy ◽  
Mass Spectral ◽  
Homo Lumo

An efficient synthesis of novel 2,3,4-trisubstituted 1,5-benzothiazepines (4a-e) incorporating the sulfonyl group is described. Compound (4a-e) was synthesized by the reaction of 3-(1,4-dioxane-6-sulfonyl)-2,4-dimethyl/4-methyl-2-phenyl/2,4-diphenyl/2-ethoxy-4-methyl/2,4-diethoxy propane-1,3-dione (3ae) with 2-aminobenzenethiol with ZnOnanoparticles/pyridine. Formation of compound (3a-e) was achieved by the reaction of 1,4-dioxane-6-sulfonyl chloride (1) with 2,4-dimethyl/4-methyl-2-phenyl/2,4-diphenyl/2-ethoxy-4-methyl/2,4-diethoxy propane-1,3-dione (2a-e). The benzothiazepines (4a-e) obtained were purified by column chromatography (benzene: CHCl3, 40:60, 30:70, 20:80, 10:90) and crystallized from methanol. The purity of the compounds was checked by TLC using (CHCl3: CH3OH, 9:1) as the mobile phase. The structure of the compounds has been established by elemental, IR, 1H NMR, 13C NMR and Mass spectral analyses. Frontier molecular orbitals of the title compounds have been studied in the ground state speculatively. The reactivity of a molecule using diverse descriptors such as softness, electrophilicity, electronegativity, HOMO-LUMO energy gap is calculated additionally discussed.

π–d INTERACTION BASED MOLECULAR CONDUCTING MAGNETS: HOW TO INCREASE THE EFFECTS OF THE π–d INTERACTION

COSMOS ◽  
2008 ◽  
Vol 04 (02) ◽  
pp. 131-140 ◽  
Author(s):  
AKIRA MIYAZAKI ◽  
TOSHIAKI ENOKI
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Transition Temperature ◽  
Phase Boundary ◽  
Ground State ◽  
Magnetic Order ◽  
Molecular Magnets ◽  
Metallic State ◽  
One Dimensional

The crystal structures and electronic and magnetic properties of conducting molecular magnets developed by our group are reviewed from the viewpoints of our two current strategies for increasing the efficiency of the π–d interaction. (EDTDM)2 FeBr 4 is composed of quasi-one-dimensional donor sheets sandwiched between magnetic anion sheets. The ground state of the donor layer changes from the insulator state to the metallic state by the application of pressure. When it is near to the insulator–metal phase boundary pressure, the magnetic order of the anion spins considerably affects the transport properties of the donor layer. The crystal structure of ( EDO – TTFBr 2)2 FeX 4 ( X = Cl , Br ) is characterized by strong intermolecular halogen–halogen contacts between the organic donor and FeX 4 anion molecules. The presence of the magnetic order of the Fe 3+ spins and relatively high magnetic order transition temperature proves the role of the halogen–halogen contacts as exchange interaction paths.

Triplet Ground State Derivative of Aza-m-xylylene Diradical with Large Singlet−Triplet Energy Gap

2011 ◽  
Vol 133 (13) ◽  
pp. 4750-4753 ◽  
Author(s):  
Andrzej Rajca ◽  
Arnon Olankitwanit ◽  
Suchada Rajca
Keyword(s):  
Ground State ◽  
Energy Gap ◽  
Triplet Energy ◽  
Triplet Ground State

scholarly journals Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

2021 ◽  
Author(s):  
Omri Abarbanel ◽  
Julisa Rozon ◽  
Geoffrey Hutchison
Keyword(s):  
Ground State ◽  
Conjugated Polymer ◽  
Density Functional ◽  
Singlet State ◽  
Density Functional Theory Calculations ◽  
Open Shell ◽  
Singlet Ground State ◽  
Functional Theory ◽  
Triplet Ground State ◽  
Homo Lumo

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These polymers are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO-LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper we use density functional theory calculations to explore the design rules that govern the creation of a ground state triplet conjugated polymer, and find that a small HOMO-LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of pro-quinoidal character. This work can accelerate the discovery of new stable triplet materials by reducing the computa- tional resources needed for electronic-state calculations and the number of potential candidates for synthesis.

Revisiting indeno[2,1-c]fluorene synthesis while exploring the fully conjugated s-indaceno[2,1-c:6,5-c′]difluorene

2020 ◽  
Vol 56 (76) ◽  
pp. 11319-11322 ◽  
Author(s):  
Himanshu Sharma ◽  
Priyank Kumar Sharma ◽  
Soumyajit Das
Keyword(s):  
Ground State ◽  
Energy Gap ◽  
Synthetic Approach ◽  
Lumo Energy ◽  
Homo Lumo

The ground state of tetraradicaloid s-indaceno[2,1-c:6,5-c′]difluorene with a small HOMO–LUMO energy gap was studied alongside an alternative synthetic approach for indeno[2,1-c]fluorene.

Tuning the Magnetic Properties of Diamagnetic Di- Blatter’s Zwitterion to Antiferro- and Ferromagnetically Coupled Diradicals

2021 ◽  
Author(s):  
Rishu Khurana ◽  
Ashima Bajaj ◽  
Md. Ehesan Ali
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Molecular Magnets

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,...

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