Synthesis and Density Functional Theory Analysis of Pyrazole Integrated Pyrimidinetrione

A pyrazole integrated pyrimidinetrione 6 has been synthesized and its structure has been established employing physical and analytical techniques such as IR and NMR spectroscopy. Further, density functional theory studies such as geometry optimization, FMOs, MEP, Mulliken population and NLO analyses of the synthesized compound 6 have been carried out using DFT – B3LYP [6-311++G(d,p)] method and the results obtained have been discussed.

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Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽

10.3390/molecules26071947 ◽

2021 ◽

Vol 26 (7) ◽

pp. 1947

Author(s):

Delano P. Chong

Keyword(s):

Density Functional Theory ◽

Vapor Phase ◽

Density Functional ◽

Computational Study ◽

Geometry Optimization ◽

The Other ◽

Functional Theory ◽

Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

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Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

The Journal of Chemical Physics ◽

10.1063/5.0039258 ◽

2021 ◽

Vol 154 (7) ◽

pp. 074108

Author(s):

Thais R. Scott ◽

Meagan S. Oakley ◽

Matthew R. Hermes ◽

Andrew M. Sand ◽

Roland Lindh ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Geometry Optimization ◽

Functional Theory ◽

Pair Density ◽

Density Fitting

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Exploring the catalytic mechanisms of non-noble VIIIB metal dimer embedded in graphene toward CO oxidation by density functional theory analysis

Applied Surface Science ◽

10.1016/j.apsusc.2021.149780 ◽

2021 ◽

pp. 149780

Author(s):

Mingming Luo ◽

Chao Liu ◽

Meiling Liu ◽

Shaik Gouse Peera ◽

Tongxiang Liang

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory ◽

Catalytic Mechanisms

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Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils

Canadian Journal of Chemistry ◽

10.1139/cjc-2012-0532 ◽

2013 ◽

Vol 91 (9) ◽

pp. 872-878 ◽

Cited By ~ 16

Author(s):

Stanislav R. Stoyanov ◽

Cindy-Xing Yin ◽

Murray R. Gray ◽

Jeffrey M. Stryker ◽

Sergey Gusarov ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Polyaromatic Hydrocarbons ◽

Geometry Optimization ◽

Soret Band ◽

Heavy Oils ◽

Visible Absorption ◽

Functional Theory ◽

Axial Coordination ◽

Td Dft

The vanadium and nickel components in heavy oils and bitumen are important impurities in catalytic processing and form aggregates with other asphaltene components. Metalloporphyrins are commonly analyzed using the characteristic Soret band in the UV–vis absorption spectrum. However, the Soret band of metalloporphyrins in petroleum is broadened and weaker than expected based on the concentration of Ni and V in heavy oils and the extinction coefficients of isolated porphyrins. We hypothesize that the low intensity and broadening of the Soret band could be due to axial coordination of the metal center or fusion (annelation) of aromatic rings on the porphyrin π-system. This hypothesis is examined using the density functional theory for geometry optimization and time-dependent density functional theory (TD-DFT) for calculation of excited states of nickel(II) and vanadyl porphyrins with axially coordinated ligands and annelated polyaromatic hydrocarbons. Predictions of the excited electronic states performed using the tandem of TD-DFT and conductor-like polarizable continuum model of solvation support this hypothesis and provide insight into the extent of Soret band broadening and intensity decrease due to coordination and annelation. These computational results, validated with respect to visible absorption spectra, are important for understanding asphaltene aggregation and spectroscopic characterization and suggest methods for removal of transition metals from heavy oil.

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Palladium-Catalyzed Hydrogenation: Detection of Palladium Hydrides. A Joint Study Using Para-Hydrogen-Enhanced NMR Spectroscopy and Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja0630137 ◽

2006 ◽

Vol 128 (30) ◽

pp. 9596-9597 ◽

Cited By ~ 23

Author(s):

Joaquín López-Serrano ◽

Simon B. Duckett ◽

Agustí Lledós

Keyword(s):

Density Functional Theory ◽

Nmr Spectroscopy ◽

Density Functional ◽

Para Hydrogen ◽

Functional Theory ◽

Palladium Catalyzed ◽

Joint Study

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Delimiting the boron influence on the adsorptive properties of water and OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory analysis

Surface Science ◽

10.1016/j.susc.2016.04.018 ◽

2016 ◽

Vol 653 ◽

pp. 27-33 ◽

Cited By ~ 5

Author(s):

Raciel Jaimes ◽

Jorge Vazquez-Arenas ◽

Ignacio González ◽

Marcelo Galván

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oh Radicals ◽

Theory Analysis ◽

Boron Doped Diamond ◽

Functional Theory ◽

Boron Doped ◽

Adsorptive Properties

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Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.07.004 ◽

2007 ◽

Vol 67 (1) ◽

pp. 214-224 ◽

Cited By ~ 24

Author(s):

N. Sundaraganesan ◽

S. Illakiamani ◽

C. Meganathan ◽

B. Dominic Joshua

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Theory Analysis ◽

Functional Theory

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Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽

10.3390/chemistry3030049 ◽

2021 ◽

Vol 3 (3) ◽

pp. 704-713

Author(s):

Younas Aouine ◽

Aaziz Jmiai ◽

Anouar Alami ◽

Abdallah El Asri ◽

Souad El Issami ◽

...

Keyword(s):

Density Functional Theory ◽

Nmr Spectroscopy ◽

Density Functional ◽

Computational Study ◽

Benzyl Bromide ◽

13C Nmr Spectroscopy ◽

Alkylation Reaction ◽

Computational Studies ◽

Functional Theory ◽

1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

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