scholarly journals Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study

2021 ◽  
Author(s):  
Ria Sinha Roy ◽  
Avik Ghosh ◽  
Tamalika Ash ◽  
Soumadip Banerjee ◽  
Abhijit Das
Keyword(s):  
Refractive Index ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Electron System ◽  
Alkaline Earth Metal ◽  
Electron Systems ◽  
Second Hyperpolarizability ◽  
Maximum Value ◽  
Covalently Linked

Abstract Effect of complexant number on second hyperpolarizability of a series of diffuse electron system comprising aziridine (complexant) and alkaline earth metal dopnat (i.e. Be, Mg and Ca) are explored theoretically. For this, the number of the complexant is increased upto three in a stepwise fashion. Aziridine unit, that is non-covalently linked with dopant, polarizes the ns electron of dopant. This polarizing effect results the higher second hyperpolarizability value of the complexes. . Compared to pristine aziridine moiety, the gavg of Be-aziridine complex enhances significantly.Interestingly, with increase in the complexant number, the static and dynamic second hyperpolarizability value enhances in monotonical fashion and attains the maximum value when three complexant are employed. Among the studied systems, the shamrock-shaped complex (Ca@(aziridine)3) exhibits higher non-linear refractive index as well as remarkably high second hyperpolarizability value(1.83x107 a.u.).

Static second hyperpolarizability of Λ shaped alkaline earth metal complexes

2014 ◽  
Vol 13 (05) ◽  
pp. 1450039 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Metal Complexes ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Transition Energy ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Basis Set ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
The Stability

A number of Λ shaped complexes of alkaline earth metals Be , Mg and Ca with varying terminal groups have been considered for the theoretical study of their second hyperpolarizability. The chosen complexes are found to be sufficiently stable and for a chosen ligand the stability decreases in the order: Be -complex > Ca -complex > Mg -complex. The calculated results of second hyperpolarizability obtained at different DFT functionals for the 6-311++G(d,p) basis set are found to be fairly consistent. The Λ shaped ligands upon complex formation with metals lead to strong enhancement of second hyperpolarizability. The highest magnitude of cubic polarizability has been predicted for the metal complex having > C ( C 2 H 5)2 group. For a chosen ligand, the magnitude of second hyperpolarizability increases in the order Be -complex < Mg -complex < Ca -complex which is the order of increasing size and electropositive character of the metal. The variation of second hyperpolarizability among the investigated metal complexes has been explained in terms of the transition energy and transition moment associated with the most intense electronic transition.

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

scholarly journals Влияние орбитального упорядочения на спектры магнитного резонанса в зарядово-упорядоченных и фрустрированных манганитах

2019 ◽  
Vol 61 (5) ◽  
pp. 841
Author(s):  
Л.Э. Гончарь
Keyword(s):  
Metal Ion ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Exchange Interactions ◽  
Alkaline Earth Metal ◽  
Antiferromagnetic Resonance ◽  
Rare Earth Ion ◽  
Magnetic Structures ◽  
Low Dimensional

A theoretical study of the interrelation of the crystal structure, charge, orbital, and magnetic subsystems in R1–xAxMnO3 charge-ordered manganites has been carried out (where R3+ is the rare earth ion, A2+ is the alkaline earth metal ion, x = 0.5, 2/3). The model of orbital-dependent exchange interactions and single-ion anisotropy is used. The presence of quasi-low-dimensional magnetic structures is exhibited. The spin waves spectra and antiferromagnetic resonance spectra are calculated.

scholarly journals Theoretical study on the binding selectivity of 18-membered azacrown ethers with alkaline earth metal species

2018 ◽  
Vol 1 (1) ◽  
pp. 17
Author(s):  
Saprini Hamdiani ◽  
Lalu Rudyat Telly Savalas ◽  
Agus Abhi Purwoko ◽  
Saprizal Hadisaputra
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Metal Species ◽  
Stable Complex ◽  
Alkaline Earth Metal ◽  
Interaction Energies ◽  
Binding Selectivity ◽  
Azacrown Ethers

The binding selectivity of 18-membered azacrown ethers (monoaza- N1, diaza- N2, triaza- N3, tetraaza- N4, pentaaza- N5, and hexaaza-18-crown-6 N6) with Ca2+, Sr2+, Ba2+ have been studied by density functional theory (DFT) calculations. The complex binding selectivity was analyzed in term of interaction energies, thermodynamic properties, second order interaction energies, and charge transfer effects. The geometrical study shows that Ca2+ and azacrown complexes acquire envelope like structure, leading to shorter bond lengths. As a result, these complex systems have the highest interaction energies. Theoretical study also showed that N6 complex with alkaline earth metal ion were shown to be more stable complex than those ligand with lower nitrogen number. The interaction energy order is N0 < N1 < N2 < N3 < N4 < N5 < N6. This trend shows that the presence of more nitrogen on the crown ether cavity increases the interaction energies by approx. 7.3 % in going from N0 to N6. It is clearly showed that the contribution of the number of nitrogen play a dominant role in the binding selectivity of these systems.  

Static second hyperpolarizability of inverse sandwich compounds (M1–C5H5–M2) of alkali (M1 = Li, Na, K) and alkaline earth metals (M2 = Be, Mg, Ca)

2018 ◽  
Vol 20 (19) ◽  
pp. 13331-13339 ◽  
Author(s):  
Kaushik Hatua ◽  
Avijit Mondal ◽  
Prasanta K. Nandi
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Sandwich Complexes ◽  
Second Hyperpolarizability ◽  
Sandwich Compounds

In the investigated inverse sandwich complexes, charge transfer from alkali metal (M1) led to aromatically stabilized Cp ring, which prevented further charge transfer from the alkaline earth metal (M2).

Effect of alkaline earth metal at the single wall CNT mouth on the electronic structure and second hyperpolarizability

2016 ◽  
Vol 15 (05) ◽  
pp. 1650040 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Electronic Structure ◽  
Metal Atom ◽  
Ground State ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Longitudinal Component ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
Two State Model

In the present work, electronic structure and second hyperpolarizability of a number of alkaline earth metals (M [Formula: see text] Be, Mg and Ca) complexes with carbon nanotube (CNT) has been studied by using different DFT functional. The complexes have sufficient thermal stability. Significant amount of charge transfer from metal to CNT results in stronger ground state polarization. The second hyperpolarizability obtained at different DFT functional (BHHLYP, CAM-B3LYP, B2PLYP, [Formula: see text]B97XD) showed a consistent trend. The magnitude of second hyperpolarizability of M@CNT[3,0] complexes enhances rather appreciably when a second metal atom is introduced into other mouth position. The longitudinal component of second hyperpolarizability of M@CNT[3,0]@M complexes increases with increasing size of metal atom. The magnitude of second hyperpolarizability of Ca@CNT[3,0]@Ca complex is comparable with Fe([Formula: see text]-C[Formula: see text]B[Formula: see text]. However, widening/lengthening of CNT markedly reduces the cubic responses. The two state model can qualitatively explain the variation of second hyperpolarizability.

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