scholarly journals Tailoring Intrinsic Properties of Polyaniline by Functionalization with Phosphonic Groups

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 2820
Author(s):  
Beatriz Martínez-Sánchez ◽  
Diego Cazorla-Amorós ◽  
Emilia Morallón
Keyword(s):  
Density Functional ◽  
Phosphorus Loading ◽  
Feed Ratio ◽  
Polymeric Chain ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Computational Calculations ◽  
Molar Feed Ratio ◽  
Reactive Phosphorus ◽  
Poly Aniline

Phosphonated polyanilines were synthesized by copolymerization of aniline (ANI) with both 2- and 4-aminophenylphosphonic acids (APPA). The material composition and the final properties of the copolymers can be easily tailored by controlling the monomers ANI/APPA molar feed ratio. An important influence on the reactivity of monomers has been found with the substituent position in the ring, leading to differences in the properties and size of blocks of each monomer in the polymer. As expected, while 2APPA shows more similarities to ANI, 4APPA is much less reactive. Phosphorus loading of ~5 at% was achieved in the poly(aniline-co-2-aminophenylphosphonic acid) (PANI2APPA) with a 50/50 molar feed ratio. All the resulting copolymers were characterized by different techniques. Experimental results and density functional theory (DFT) computational calculations suggest that the presence of phosphonic groups in the polymeric chain gives rise to inter- and intra-chain interactions, as well as important steric effects, which induce a slight twist in the substituted PANI structure. Therefore, the physicochemical, electrical, and electrochemical properties are modified and can be suitably controlled.

scholarly journals Calculation of the Electronic Properties and Reactivity of Nanoribbons

2020 ◽  
Author(s):  
Pedro Navarro-Santos ◽  
Rafael Herrera-Bucio ◽  
Judit Aviña-Verduzco ◽  
Jose Luis Rivera
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Computational Methods ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Main Aspect ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Computational Calculations ◽  
Low Dimensionality

It has been demonstrated that matter at low dimensionality exhibits novel properties, which could be used in promising applications. An effort to understand their behavior is being through the application of computational methods providing strategies to study structures, which present greater experimental challenges. It is proven that thin and narrow carbon-based nanostructures, such as, nanoribbons show promising tunable electronic properties, particularly when they are substitutionally functionalized. This chapter is proposed as a guidance to help the readers to apply conceptual density functional theory to calculate helpful intrinsic properties, e. g., energetic, electronic and reactivity of one-dimension nanomaterial’s, such as, carbon nanoribbons. As a case of study, it is discussed the effect of boron atoms on the properties of pristine carbon nanoribbons concerning the main aspect and considerations must take into account in their computational calculations.

scholarly journals An Experimental and Theoretical Study of Dye Properties of Thiophenyl Derivatives of 2-Hydroxy-1,4-naphthoquinone (Lawsone)

Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5587
Author(s):  
Matías Monroy-Cárdenas ◽  
Oscar Forero-Doria ◽  
Ramiro Araya-Maturana ◽  
Maximiliano Martínez-Cifuentes
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Nbo Analysis ◽  
Surface Model ◽  
Excitation Energies ◽  
Absorption Bands ◽  
Functional Theory ◽  
Computational Calculations ◽  
A Prospective Study

A prospective study of the dye properties of non-toxic lawsone thiophenyl derivatives, obtained using a green synthetic methodology allowed for the description of their bathochromic shifts in comparison to those of lawsone, a well-known natural pigment used as a colorant that recently also has aroused interest in dye-sensitized solar cells (DSSC). These compounds exhibited colors close to red, with absorption bands in visible and UV wavelength range. The colorimetric study showed that these compounds exhibited a darker color than that of lawsone within a range of colors depending on the substituent in the phenyl ring. Computational calculations employing Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT), showed that the derivatives have lower excitation energies than lawsone, while the alignment of their frontier orbitals regarding the conduction bands of TiO2 and ZnO and the redox potential of the electrolyte I−/I3− suggests that they could be employed as sensitizers. The study of the interactions of the lawsone and a derivative with a TiO2 surface model by different anchoring modes, showed that the adsorption is thermodynamically favored. Natural bond orbital (NBO) analysis indicates a two-center bonding (BD) O-Ti as the main interaction of the dyes with TiO2.

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

Non-invasively improving the Schottky barriers of metal–MoS2interfaces: effects of atomic vacancies in a BN buffer layer

2017 ◽  
Vol 19 (31) ◽  
pp. 20582-20592 ◽  
Author(s):  
Jie Su ◽  
Liping Feng ◽  
Siyang Liu ◽  
Zhengtang Liu
Keyword(s):  
Density Functional Theory ◽  
Schottky Barrier ◽  
Buffer Layer ◽  
First Principles ◽  
Density Functional ◽  
Schottky Barriers ◽  
First Principles Calculations ◽  
Intrinsic Properties ◽  
Functional Theory

Using first-principles calculations within density functional theory, vacancies in the BN buffer layer have been predicted to improve the Schottky barrier of the metal–MoS2interface without deteriorating the intrinsic properties of the MoS2layer.

scholarly journals DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell

Molekul ◽  
2020 ◽  
Vol 15 (2) ◽  
pp. 114
Author(s):  
Mirella Fonda Maahury ◽  
Yusthinus Thobias Male ◽  
Muhamad Abdulkadir Martoprawiro
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Active Material ◽  
Geometry Optimization ◽  
Dye Sensitized Solar Cell ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Computational Calculations ◽  
Absorption Wavelength

Computational study of natural indigo has been carried out to get the optimized structure and electronic properties of two indigo at different pH. It has been found that indigo has the potential to be applied as active material in the dye-sensitized solar cell. Computational calculations are performed using Density Functional Theory (DFT) with B3LYP functional and 6-31G(d,p) for ground state geometry optimization and Time Dependent-Density Functional Theory (TD-DFT) for excited states single point calculation. All calculations are carried out in the gas phase. Geometry optimization results show that Indigo has a planar structure, whereas leuco-indigo structure is not planar. Leuco-indigo absorption wavelength is shorter than indigo. The density of HOMO and LUMO is spreading throughout the molecule. The density of electrons at LUMO extends to the anchoring group. Based on excitation energy, absorption wavelength, excitation composition, and HOMO-LUMO density, it can be concluded that indigo has the potential to be applied in dye-sensitized solar cell (DSSC)

Synthesis, Characterization, and DFT of a Novel Reactive Phosphorus Flame Retardant

2012 ◽  
Vol 466-467 ◽  
pp. 293-297 ◽  
Author(s):  
Fu Yu Sun ◽  
Gui Zhe Zhao ◽  
Pei Hua Zhao ◽  
Qian Qian Tian ◽  
Mei Zhang ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional Theory ◽  
Flame Retardant ◽  
Density Functional ◽  
Chemical Structure ◽  
Efficient Synthesis ◽  
Functional Theory ◽  
Stepwise Synthesis ◽  
The Density Functional Theory ◽  
Reactive Phosphorus

An efficient synthesis of the reactive phosphorus flame retardant had been developed based on triazine. The stepwise synthesis of the functionalized compound 7 was presented. The chemical structure of the product was investigated with 1H NMR and elemental analysis while the thermal stability was studied by TG analysis. The reaction mechanism of 7, which was synthesized from the compound 4 and 6, was investigated using the density functional theory (DFT) of quantum chemistry. At the GGA-PW91/DND level, the geometry optimizations of the reactant and the product were performed, which showed that the calculated results was agreed with that of the experiment.

Synthesis and characterization of electrically conducting copolymers of poly(aniline-co-o-iodoaniline)

2014 ◽  
Vol 07 (05) ◽  
pp. 1450062 ◽  
Author(s):  
Umesh S. Waware ◽  
Mohd Rashid
Keyword(s):  
Physical Properties ◽  
Polymer Chain ◽  
Oxidative Polymerization ◽  
Feed Ratio ◽  
Electrically Conducting ◽  
Molar Feed Ratio ◽  
Conducting Copolymers ◽  
Acid Aqueous Medium ◽  
Poly Aniline

Functionalized copolymers of poly(aniline-co-o-iodoaniline) have been synthesized by the chemical oxidative polymerization method by using o-iodoaniline (o-IA) and aniline (AN) as monomer units by changing their molar feed ratio in acid aqueous medium. The physical properties viz; solubility, electrical conductivity have been studied to characterize them. The copolymers possess better solubility than unsubstituted homopolymer in organic solvent such as N -methyl-2-pyrrodinone (NMP). The conductivity of the pressed pellets of as-synthesized copolymers depends upon the content of o-IA in the polyaniline (PANI). The structural confirmation of the copolymer has been explained by Fourier transform infrared spectroscopy study which suggest that AN and o-IA units are uniformly distributed along the polymer chain and thus, the physical properties of copolymers may possibly be tailored by varying the molar feed ratio in copolymerization reactions. The conductivity of the copolymer decreases upon increasing the o-IA content in molar feed, because the introduction of –I- as a functional group reduces the extent of conjugation of the polymer chain.

scholarly journals Determining the Most Stable Structure of Benzamided Derivatives Using Density Functional Theory (DFT)

2021 ◽  
Vol 4 (2) ◽  
pp. 49
Author(s):  
Cinthia Uly Hotnami Sinaga ◽  
Asep Wahyu Nugraha
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Dft Method ◽  
Energy Change ◽  
Functional Theory ◽  
Stable Compound ◽  
The Density Functional Theory ◽  
Computational Calculations ◽  
Hybrid Function

This study aims to determine the energy change ∆E and determine the most stable compound based on computation results using the Density Functional Theory (DFT) method. In determining the energy change ∆E and determining the most stable compound, computational chemical calculations were used using NWChem version 6.6 software with the DFT method with the B3LYP / 3-21G base set hybrid function, the results of the calculations were visualized using the Jmol software. The results of computational calculations on the compound Benzamide is 57467.3632844735 kJ / mol, (4 - chlorocarbonyl - benzial) - pyridine acid carbamics - 3 - ilmetyl ester is 641022.0125237265 kJ / mol, (4- phenylcarbamil benzyl) - pyridine acid carbamic - 3 - ilmetyl ester of 491144.0953277345 kJ / mol, [4- (2-nitro - phenyl carbamoyl) - benzyl] - pyridine acid carboxy - 3 - ilmetyl ester of 1031145,366027853 kJ / mol while for [4 - 2 (amino - phenyl carbamyl) - benzyl) - carboxylic acid - 3 - ilmetyl ester of -1034711.17423932 kJ / mol. Based on these data it can be concluded that [4 - 2 (amino - phenyl carbamyl) - benzyl) - carboxylic acid - 3 - ilmetyl ester is the most stable compound formed because of its lowest price (exothermic)

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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