Selective dissociation of benzoic acid on carbonate surfaces: A density functional theory perspective

2020 ◽  
Vol 529 ◽  
pp. 147103 ◽  
Author(s):  
Filipe Camargo Dalmatti Alves Lima ◽  
Raphael da Silva Alvim ◽  
Caetano Rodrigues Miranda
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Density Functional ◽  
Functional Theory ◽  
Selective Dissociation

scholarly journals Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Yuehua Zhang ◽  
Penghui Ren ◽  
Yuanzuo Li ◽  
Runzhou Su ◽  
Meiyu Zhao
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Electron Injection ◽  
Oxidation Potential ◽  
Conduction Band Edge ◽  
Functional Theory ◽  
Sensitized Solar Cells

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a) two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b) two sensitizers exhibited intense absorption in the UV-Vis region, and (c) the excited state oxidation potential was higher than the conduction band edge of TiO2photoanode. As a result, a solar cell based on the 4-(cyanomethyl)benzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection.

Synthesis of a New Photochromic ZrO2 Precursor for Preparation of Functional Thin Films

2006 ◽  
Vol 320 ◽  
pp. 175-178 ◽  
Author(s):  
Kaori Nishizawa ◽  
Haruhiko Fukaya ◽  
Takeshi Miki ◽  
Kazuyuki Suzuki ◽  
Kazumi Kato
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Uv Irradiation ◽  
Density Functional ◽  
Room Temperature ◽  
Dft Calculation ◽  
Precursor Solution ◽  
Peak Position ◽  
Functional Theory ◽  
The Difference

A new photochromic ZrO2 precursor solution was prepared using zirconium tetra-n-butoxide, 4-(phenylazo)benzoic acid and ethyleneglycol monomethylether. The ZrO2 precursor solution was irradiated with ultraviolet light (UV) at room temperature. After that, UV-irradiated precursor solution was irradiated with visible light (Vis) at room temperature. UV-Vis spectra were measured before irradiation, after UV irradiation and Vis irradiation. Changes of UV-Vis spectra indicated that the new ZrO2 precursor including 4-(phenylazo)benzoic acid shows photochromism. The phenomena have synchronized with reversible photoisomerization of 4-(phenylazo)benzoic acid in the precursor. In addition, the difference of peak position originated from Zr-O CT transition between before UV irradiation and after UV irradiation increased with increasing the concentration of 4-(phenylazo)benzoic acid. Furthermore, the optimized structure of the new ZrO2 precursor was derived by density functional theory (DFT) calculation.

First-principles study of the high-pressure behavior of crystalline benzoic acid

2017 ◽  
Vol 28 (10) ◽  
pp. 1750125 ◽  
Author(s):  
Limin Chen ◽  
Jie Qu ◽  
Zhikuo Tao ◽  
Qiyun Xie ◽  
Guozhi Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Benzoic Acid ◽  
First Principles ◽  
Density Functional ◽  
Pressure Range ◽  
Structural Transformations ◽  
Absorption Properties ◽  
Functional Theory ◽  
Lattice Constants

In this work, a detailed study of the structural, electronic and optical absorption properties of crystalline benzoic acid in the pressure range of 0–300[Formula: see text]GPa is performed by density functional theory (DFT) calculations. We found that occur complex transformations in benzoic acid under compression occurs, by analyzing the variation tendencies of the lattice constants, bond lengths and bond angles under different pressures. In the pressure range 0–280[Formula: see text]GPa, repeated formations and disconnections of hydrogen bonds between H1(P1) atom and O1(P1), O2(P4-[Formula: see text]-[Formula: see text]-[Formula: see text]) atoms occur several times, and a new eight-atom ring (benzoic acid dimer) forms at 100[Formula: see text]GPa and 280[Formula: see text]GPa. Then, by analyzing the band gap and density of states (DOS) of benzoic acid, it is found that the crystal undergoes a phase transformation from insulator to semiconductor at 240[Formula: see text]GPa and it even becomes metal phase at 280[Formula: see text]GPa. In addition, the relatively high optical activity with the pressure increases of benzoic acid is seen from the absorption spectra, and three obvious structural transformations are also observed at 110, 240 and 290[Formula: see text]GPa, respectively.

scholarly journals Reactions of hydroxyl radicals with benzoic acid and benzoate

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 35776-35785 ◽  
Author(s):  
Chongchong Wu ◽  
Alex De Visscher ◽  
Ian Donald Gates
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Aqueous Phase ◽  
Hydroxyl Radicals ◽  
Density Functional ◽  
Functional Theory ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Density functional theory was used to study the mechanism and kinetics of benzoic acid with hydroxyl radicals in both gas and aqueous phases as well as benzoate with hydroxyl radicals in the aqueous phase at the M06-2X/6-311+G(d,p) level of theory.

syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts

2014 ◽  
Vol 70 (5) ◽  
pp. 493-497 ◽  
Author(s):  
Alexandr V. Yatsenko ◽  
Ksenia A. Paseshnichenko
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Octahedral Environment ◽  
Carboxylate Groups ◽  
Distorted Octahedral ◽  
Benzene Rings

The crystal structures of 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid, C13H9N3O5, (I), ammonium 2-hydroxy-5-[(E)-phenyldiazenyl]benzoate, NH4 +·C13H9N2O3 −, (II), and sodium 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoate trihydrate, Na+·C13H8N3O5 −·3H2O, (III), have been determined using single-crystal X-ray diffraction. In (I) and (III), the phenyldiazenyl and carboxylic acid/carboxylate groups are in an anti orientation with respect to each other, which is in accord with the results of density functional theory (DFT) calculations, whereas in (II), the anion adopts a syn conformation. In (I), molecules form slanted stacks along the [100] direction. In (II), anions form bilayers parallel to (010), the inner part of the bilayers being formed by the benzene rings, with the –OH and –COO− substituents on the bilayer surface. The NH4 + cations in (II) are located between the bilayers and are engaged in numerous N—H...O hydrogen bonds. In (III), anions form layers parallel to (001). Both Na+ cations have a distorted octahedral environment, with four octahedra edge-shared by bridging water O atoms, forming [Na4(H2O)12]4+ units.

Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid

2019 ◽  
Vol 75 (3) ◽  
pp. 329-335 ◽  
Author(s):  
Kyle A. Powers ◽  
David K. Geiger
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Benzoic Acid ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Salt Formation ◽  
Functional Theory ◽  
Π Interactions ◽  
Fingerprint Plot

The isostructural salts benzene-1,2-diaminium bis(pyridine-2-carboxylate), 0.5C6H10N2 2+·C6H4NO2 −, (1), and 4,5-dimethylbenzene-1,2-diaminium bis(pyridine-2-carboxylate), 0.5C8H14N2 2+·C6H4NO2 −, (2), and the 1:2 benzene-1,2-diamine–benzoic acid cocrystal, 0.5C6H8N2·C7H6O2, (3), are reported. All of the compounds exhibit extensive N—H...O hydrogen bonding that results in interconnected rings. O—H...N hydrogen bonding is observed in (3). Additional π–π and C—H...π interactions are found in each compound. Hirshfeld and fingerprint plot analyses reveal the primary intermolecular interactions and density functional theory was used to calculate their strengths. Salt formation by (1) and (2), and cocrystallization by (3) are rationalized by examining pK a differences. The R 2 2(9) hydrogen-bonding motif is common to each of these structures.

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