Adsorption of 3-Thiophene Carboxylic Acid on Silver Nanocolloids: FTIR, Raman, and SERS Study Aided by Density Functional Theory

2011 ◽  
Vol 115 (29) ◽  
pp. 14309-14324 ◽  
Author(s):  
Subhendu Chandra ◽  
Joydeep Chowdhury ◽  
Manash Ghosh ◽  
G. B. Talapatra
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Functional Theory

scholarly journals Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19804-19810 ◽  
Author(s):  
Xingyi Jin ◽  
Dongyuan Li ◽  
Libo Sun ◽  
Cheng-Long Wang ◽  
Fu-Quan Bai
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Theoretical Design ◽  
Sensitized Solar Cells ◽  
Dependent Density

Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed.

Density functional theory study of mechanism of epoxy-carboxylic acid curing reaction

2017 ◽  
Vol 38 (14) ◽  
pp. 1093-1102 ◽  
Author(s):  
Uyen Q. Ly ◽  
My-Phuong Pham ◽  
Maurice J. Marks ◽  
Thanh N. Truong
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Curing Reaction

Non-Covalent Functionalisation of C30 Fullerene by Pyrrole-n-Carboxylic Acid (n=2, 3): Density Functional Theory Studies

2017 ◽  
Vol 73 (1) ◽  
pp. 51-56
Author(s):  
Kun Harismah ◽  
Mahmoud Mirzaei ◽  
Nahid Ghasemi ◽  
Mohammad Nejati
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Spherical Shape ◽  
Density Functional Theory Calculations ◽  
Coupling Constants ◽  
Atomic Scale ◽  
Functional Theory ◽  
Quadrupole Coupling ◽  
Non Covalent Interactions

AbstractFor functionalisation of a representative C30 fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n=2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C60 fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C60, the shape of C30 fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC30 and EC30). The results indicated that both the positions of C30 have almost equivalent chances to be functionalised by PnCA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C60. The illustrated molecular orbitals’ distributions indicated that the direction of charge transfer could be considered from PnCA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C30 than for C60 fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of PnCA in the functionalised models.

scholarly journals 2,2′-((1,4-Dimethoxy-1,4-dioxobutane-2,3-diylidene)bis(azanylylidene))bis(quinoline-3-carboxylic acid)

Molbank ◽  
10.3390/m1093 ◽  
2019 ◽  
Vol 2019 (4) ◽  
pp. M1093
Author(s):  
Joanna Fedorowicz ◽  
Karol Gzella ◽  
Paulina Wiśniewska ◽  
Jarosław Sączewski
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Carboxylic Acid ◽  
Density Functional ◽  
High Resolution Mass Spectrometry ◽  
Resonance Spectroscopy ◽  
Dimethyl Acetylenedicarboxylate ◽  
Functional Theory ◽  
Resolution Mass

The title compound, 2,2′-((1,4-dimethoxy-1,4-dioxobutane-2,3-diylidene)bis(azanylylidene))bis(quinoline-3-carboxylic acid) was synthesized from isoxazolo[3,4-b]quinolin-3(1H)-one and dimethyl acetylenedicarboxylate (DMAD) via a double aza-Michael addition followed by [1,3]-H shifts. The product was characterized by infrared and nuclear magnetic resonance spectroscopy, as well as elemental analysis and high-resolution mass spectrometry (HRMS). The proposed reaction mechanism was rationalized by density functional theory (DFT) calculations.

The solvent effect on the photodeprotection of anthraquinone protected carboxylic acid unravelled by time-resolved spectroscopic studies

2019 ◽  
Vol 21 (27) ◽  
pp. 14598-14604 ◽  
Author(s):  
Yan Guo ◽  
Qingqing Song ◽  
Tongyu Xu ◽  
Jiani Ma ◽  
David Lee Phillips
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Carboxylic Acid ◽  
Solvent Effect ◽  
Density Functional ◽  
Spectroscopic Studies ◽  
Functional Theory ◽  
Time Resolved ◽  
Spectroscopy Studies ◽  
Methoxybenzoic Acid

Time-resolved spectroscopy studies coupled with the results from density functional theory (DFT) computations unraveled the photodeprotection reaction mechanism(s) of AQ protected p-methoxybenzoic acid and the solvent effect on the photodeprotection.

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