scholarly journals Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study

2021 ◽  
Vol 2 (1) ◽  
pp. 24-38
Author(s):  
Benedetta M. Squeo ◽  
Aggelos Avramopoulos ◽  
Alkmini D. Nega ◽  
Aristea Pavlou ◽  
Michael G. Siskos ◽  
...  
Keyword(s):  
Organic Material ◽  
Density Functional ◽  
Near Infrared ◽  
Theoretical Study ◽  
Quantum Yields ◽  
Functional Theory ◽  
The Core ◽  
The Density Functional Theory ◽  
Nir Emission ◽  
Linear Optical Properties

A new organic material with three 4,4-difluoro-4-borata-3a-azonia-4a-aza-s-indacene dyes (BODIPYs) at the periphery of the central core is successfully synthesized (3BDP3T) and its corresponding aqueous nanoparticles are prepared via the encapsulation approach and characterized in detail both experimentally and theoretically with the aid of the Density Functional Theory (DFT). The linear and non-linear optical properties of the synthesized material are also studied. Until now, the development of organic materials with three BODIPYs as substituents is limited and their properties are not fully resolved. The obtained 3BDP3T-based nanoparticles exhibit far-red and near infrared (NIR) emission with photoluminescence quantum yields of 0.021, which is promising as a new fluorescent contrast agent in the far-red and NIR spectral regions.

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.

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

Theoretical study of NO3− interacting with carbon nanotube

Open Physics ◽  
2008 ◽  
Vol 6 (1) ◽  
Author(s):  
Silvete Guerini ◽  
David Azevedo ◽  
Maria Lima ◽  
Ivana Zanella ◽  
Josué Filho
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Mechanical Interaction ◽  
Electronic Density ◽  
Functional Theory ◽  
Consistent Field ◽  
The Density Functional Theory ◽  
Self Consistent Field ◽  
Field Form

AbstractThis paper deals with quantum mechanical interaction of no 3− with (5,5) and (8,0) swcnts. To perform this we have made an ab initio calculation based on the density functional theory. In these framework the electronic density plays a central role and it was obtained of a self-consistent field form. It was observed through binding energy that NO3− molecule interacts with each nanotube in a physisorption regime. We propose these swcnts as a potential filter device due to reasonable interaction with NO3− molecule. Besides this type of filter could be reusable, therefore after the filtering, the swcnts could be separated from NO3− molecule.

MAGNETIC MAP OF MnNi ALLOYED MONOLAYER ON Cu(001) SUBSTRATE: AB-INITIO CALCULATIONS

2010 ◽  
Vol 09 (06) ◽  
pp. 619-622
Author(s):  
BOTHINA A. HAMAD
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
The Density Functional Theory ◽  
Correlation Potential

In this work, a theoretical study of the structural, electronic and magnetic properties are presented for Mn 0.5 Ni 0.5 alloyed overlayer adsorbed on Cu (001) surface. The calculations were performed using the density functional theory (DFT) and the exchange-correlation potential was treated by the generalized gradient approximation (GGA). The system was fully relaxed except for the central layer, which yields to outward relaxations and inward Mn and Ni surface atoms, respectively in the ferromagnetic and antiferromagnetic configurations. The in-plane ferromagnetic configuration was found to be more stable than the antiferromagnetic one by 25 meV/atom. The local magnetic moments of Mn atoms were found to be about 4 μ B , whereas those of the Ni atoms where found to be 0.46 μ B .

Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 94228-94235 ◽  
Author(s):  
Maria Maria ◽  
Javed Iqbal ◽  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Alkali Metal ◽  
Aluminum Nitride ◽  
Density Functional ◽  
Theoretical Study ◽  
Dft Methods ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties

The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12N12) nanocages is studied through density functional theory (DFT) methods.

Theoretical Study of the Electronic Structures of Li-Doped ZnO

2012 ◽  
Vol 535-537 ◽  
pp. 214-218
Author(s):  
Qi Xin Wan ◽  
Jia Yi Chen ◽  
Zhi Hua Xiong ◽  
Dong Mei Li ◽  
Bi Lin Shao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Formation Energy ◽  
Lattice Distortion ◽  
Theoretical Study ◽  
Functional Theory ◽  
Li Doping ◽  
The Density Functional Theory ◽  
Doped Zno ◽  
Good Agreement

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure, the formation energy of impurities and the electronic structure of Li-doped ZnO. In the system of Li-doped ZnO, LiZn can not result in lattice distortion. In contrast with that case, LiO and Lii result in lattice distortion after Li doping in ZnO. In Li-doped ZnO, LiO is the most unstable than the other cases. Simultaneously, Lii is more stable than LiZn according to that Lii has smaller formation energy. Furthermore, the electronic structure of Li-doped ZnO indicates that that LiZn behaves as acceptor, while Lii behaves as donor. In conclusion, in Li-doped ZnO, Lii is always in the system to compensate the acceptor. Singly doping Li in ZnO is difficult to gain p-ZnO for the self-compensation. The results are in good agreement with other calculated and experimental results.

A theoretical study of α- and β-d-glucopyranose conformations by the density functional theory

2006 ◽  
Vol 419 (4-6) ◽  
pp. 326-332 ◽  
Author(s):  
Nobuaki Miura ◽  
Tohru Taniguchi ◽  
Kenji Monde ◽  
Shin-Ichiro Nishimura
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory

Metal-Oxygen Hybridization and Core-Level Spectra in Actinide and Rare-Earth Oxides

MRS Advances ◽  
2016 ◽  
Vol 1 (44) ◽  
pp. 3007-3012 ◽  
Author(s):  
Jindřich Kolorenč
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Core Level ◽  
Dynamical Mean Field Theory ◽  
Functional Theory ◽  
The Core ◽  
The Density Functional Theory ◽  
Rare Earth Sesquioxides

ABSTRACT We employ a combination of the density-functional theory and the dynamical mean-field theory to study the electronic structure of selected rare-earth sesquioxides and dioxides. We concentrate on the core-level photoemission spectra, in particular, we illustrate how these spectra reflect the integer or fractional filling of the 4f orbitals. We compare the results to our earlier calculations of actinide dioxides and analyze why the core-level spectra of actinide compounds display a substantially reduced sensitivity to the filling of the 5f orbitals.

THEORETICAL STUDY OF THE BAND GAP OF SrSe AND SrTe IN GW APPROXIMATION

2011 ◽  
Vol 25 (23) ◽  
pp. 1905-1914
Author(s):  
XIAO LING ZHU ◽  
HONG ZHANG ◽  
XIN LU CHENG
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Theoretical Study ◽  
Generalized Gradient ◽  
Gw Approximation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Experimental Values ◽  
Interaction Approximation

Using the first-principles pseudopotential method within a generalized gradient approximation of the density functional theory, the structural and electronic properties of SrSe and SrTe have been studied. The calculated lattice parameters are in excellent agreement with experimental values, whereas the error in the minimum gap value is as high as 43.25% in SrSe . To get reliable band gap values of SrSe and SrTe , we employ the GW (G is the Green's function and W is the screened Coulomb interaction) approximation method. The result in GW approximation improves the band gap value of the SrSe greatly and agrees with the value of experimental measurement.

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