DFT/B3LYP
![Theoretical determination of interatomic distances, vibration frequencies, force constants and enthalpies of formation of the intercalation of the carbonate anion between layers of the layered double hydroxide [Zn-Al-CO3] using the semi-empirical methods](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
Theoretical determination of interatomic distances, vibration frequencies, force constants and enthalpies of formation of the intercalation of the carbonate anion between layers of the layered double hydroxide [Zn-Al-CO3] using the semi-empirical methods AM1,PM3, and the DFT B3LYP/6-311G method
... fonctionnelle DFT B3LYP/6-311G ont contribué à la prédiction des distances interlamellaires, des fréquences de vibration, des constantes de force et des enthalpies de formation ...
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Application of Newly Quiniline-3-carbonitriles as Corrosion Inhibitors on Mild Steel in 1.0 M HCl: Electrochemical Measurements, HF and DFT/B3LYP Calculations
... and DFT/B3LYP) with two basis sets (6-31+G(d) and 6-311++G(d,p)) in the gas phase and aqueous solution, applying the conductor polarizable continuum model of ...
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Theoretical study of the chemo-, regio- and stereoselectivity of the interaction between dichlorocarbene and α-trans-himachalene using density functional theory (DFT) B3LYP/6-31G (d, p)
... R ESUME : L’étude de la réaction entre l’α-trans-himachalène et le dichlorocarbène a été étudiée par la méthode de la théorie de la fonctionnelle de la densité DFT B3LYP/6-311G (d, p). L'analyse des indices ...
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Theoretical DFT(B3LYP)/6 31+G(d) study on the prediction of the preferred interaction site of 3 methyl 4 pyrimidone with different proton donors
... the DFT/B3LYP/6-31+G(d) methodology in an at- tempt to predict the preferred interaction site of a polyfunctional heterocyclic base 3-methyl-4- pyrimidone molecule with a series of proton donors of ...
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DFT (B3LYP) COMPUTATIONAL STUDY ON THE MECHANISMS OF FORMATION OF SOME SEMICARBAZONES
... Abstract. Thermodynamic and kinetic mechanisms of forming six semicarbazones have been investigated computationally by DFT B3LYP method. All the reactions proceed via two transitions and include two ...
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Synthesis, Physico-Chemical, Hirschfield Surface and DFT/B3LYP Calculation of Two New Hexahydropyrimidine Heterocyclic Compounds
... Nevertheless, two prospect outcomes may produce such condensation reaction, the wanted products hexahydropyrimidine or Schiff bases unwanted products, control reaction condi[r] ...
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Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations
... Compounds containing sulfur and nitrogen atoms appear to display antimicrobial activity; antiviral [1, 2], anti- fungal [3], antibacterial [4, 5], antitumor [6, 7], anticar- cinogenic [8–10] and insulin mimetic ...
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Synthesis and Spectroscopic Characterization for Bis (salysylaldehyde) Benzidine
... agreement with [25, 26]. For visual comparison, the simulated and observed FTIR spectra of the title compound at DFT/B3LYP level using 6-311G(d,p) basis set are given in Figure 5. Theoretical and ...
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A Theoretical Investigation by DFT Method on CR – 39 Monomer that is a Plastic Polymer Commonly Used in the Manufacture of Eyeglass Lenses
... – 39 monomer in the ground state (in vacuo) was optimized and structural investigated using density functional theory DFT (B3LYP) method with the STO-3G basis set. All ons were performed without specifying ...
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Dipole Moments of the Bioactive Constituents Present in Flutab Drug by Ab Initio Calculations
... at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab® ...
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Molecular Structure, Vibrational Spectral Studies and NLO Properties of 4 Benzyloxy 3 Methoxy Benzaldehyde by DFT
... 1) C – H Vibrations: In substituted benzene rings, the C-H stretching vibrations give rise to bands at 3120- 3000 cm-1[9]. In the present compound BMB these values are observed at 3025cm -1 and 3076 cm -1 for Raman and ...
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Theoretical study of the formation of α-chloroglycidic esters in aliphatic series using the quantum DFT method with B3LYP/6-311G (d, p)
... méthode DFT B3LYP/6-311G (d, p) de la densité électronique de certains atomes des réactifs, le caractère électrophile et nucléophile, les indices d’électrophilie et nucléophilie locale, les indices de ...
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Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile
... The molecular structure of the 2‑(4‑oxo‑3‑phenylthiazolidin‑2‑ylidene) malononitrile (3) is calculated using DFT B3LYP/6‑311G(d, p) method. The calculated geometric parameters are in good agreement with the ...
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Conformational variety and physical properties of the 1,2-dideoxyribofuranose-5-phosphate, the model DNA monomer structural unit
... // DFT B3LYP/ccpVTZ у вакуумному наближенні виявлено 282 конформери моле кули 1,2дидезоксирибофуранози5фосфату із відносними енергіями Гіббса за нормальних умов у межах від 0 до 8,9 ...
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Syntheses, Geometrical and Electronic Structure of Alkyladamantanes and Their Thermodynamic Characteristic According to the Density Functional Theory
... The DFT B3LYP method is a combination of the Hartree– Fock method and the density functional theory using Becke’s three-parameter (B3) gradient-corrected functional series [15] and the Lee–Yang ...
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Optimized Structure Investigation of Platinum Complex (VI) using DFT
... Abstract: Optimized structure investigation of (bis (methoxyamino) bis ((methoxycarbamoyl) oxy) platinum (VI) chloride) (MMP chloride) has been achieved using DFT at B3LYP/Lanl2DZ level of theory. Gaussian ...
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“Spectroscopic Investigation, ab initio HF and DFT Calculations and Other Biomolecular Properties of 6-methylchromone-3-carbonitrile” by J. Senthil kumar, S. Jeyavijayan, K. Gurushankar, India.
... In this study, the experimental FTIR (4000–400 cm -1 ) and FT-Raman spectra (3500-50 cm -1 ) of 6-methylchromone-3-carbonitrile (MCCN) in solid phase have been recorded. The theoretical vibrational frequencies and ...
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Density functional theory (DFT) studies of the stability of tautomers and equilibrium constants of cyanuric acid (CA) in different solvents
... The optimized structures of the tautomers of titled compound calculated by ab initio method DFT/B3LYP at level of 6-311++G (d,p) basis set, in accordance with atom numbering scheme given in Figure.1 in gas ...
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“Study of Quinazoline Derivative Compound as Anticancer on EGFRWT Protein using Quantitative Structure-Activity Relationship (QSAR)” by Herlina Rasyid, Ria Armunanto, Bambang Purwono, Indonesia.
... Analysis of quantitative structure-activity relationship of quinazoline compound had been carried out. Some of quinazoline derivative structures and activities were taken from literature. Electronic and molecular ...
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Understanding the regio- and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory
... Department of Chemistry, Durgapur Government College, J.N. Avenue, Durgapur, West Bengal, India Циклоадициона реакција [3+2] C-(пиридин-3-ил)-N-фенил нитрона и 2-пропен-1- -ола даје стереохемијски дефинисан ...
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