QSPR CALCULATION OF AROMATICITY IN SOME FIVE-MEMBERED HETEROAROMATIC COMPOUNDS

2004 ◽  
Vol 03 (02) ◽  
pp. 145-153 ◽  
Author(s):  
PABLO R. DUCHOWICZ ◽  
EDUARDO A. CASTRO
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Molecular Descriptors ◽  
Chemical Shifts ◽  
Regression Equations ◽  
Linear Quadratic ◽  
Multilinear Regression ◽  
Heteroaromatic Compounds ◽  
Stabilization Energies ◽  
Aromatic Stabilization

Aromatic stabilization energies (ASE) for a set of 29 five-membered heteroaromatic compounds are calculated using molecular descriptors such as magnetic susceptibility exaltation (Λ), nucleus-independent chemical shifts (NICS), and electrotopological indices (EI) via linear, quadratic and cubic fitting polynomials. Theoretical estimations compare fairly well with experimental data when three variables multilinear regression equations are employed.

scholarly journals Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrenes Probe by Magnetic and Geometric Criteria

2015 ◽  
Vol 2015 ◽  
pp. 1-11
Author(s):  
Maria ◽  
Khurshid Ayub
Keyword(s):  
Chemical Shifts ◽  
Reference Models ◽  
H Nmr ◽  
Quantitative Estimates ◽  
Shift Analysis ◽  
Structural Criterion ◽  
Stabilization Energies ◽  
Suitable Reference ◽  
Chemical Shift Analysis ◽  
Aromatic Stabilization

Aromaticities of five membered heterocycles, containing up to three heteroatoms, are quantified through the dimethyldihydropyrene (DHP) probe. Bond fixation caused by the fusion of heterocycles to the dimethyldihydropyrene nucleus (DHPN) was measured by changes in the1H NMR chemical shifts (magnetic) and bond lengths alterations (structural criterion). Chemical shifts of dihydropyrenes were calculated at GIAO HF/6-31G(d)//B3LYP/6-31+G(d). For1H NMR chemical shift analysis, two nonaromatic reference models are studied. Among the studied heterocycles, pyrazole and triazole are about 80–85% aromatic relative to benzene, through both magnetic and geometric criteria. Thiazole and oxazoles are found least aromatic where quantitative estimates of aromaticities are about 34–42%, relative to benzene. These quantitative estimates of aromaticities of five membered heterocycles are also comparable to those from aromatic stabilization energies. The quantification of aromaticity through energetic, magnetic, and structural criteria can deliver the similar inferences provided that suitable reference systems are chosen.

scholarly journals 13C NMR spectral data and molecular descriptors to predict the antioxidant activity of flavonoids

2011 ◽  
Vol 47 (2) ◽  
pp. 241-249 ◽  
Author(s):  
Luciana Scotti ◽  
Mariane Balerine Fernandes ◽  
Eric Muramatsu ◽  
Vicente de Paula Emereciano ◽  
Josean Fechine Tavares ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
Experimental Data ◽  
Antioxidant Activity ◽  
Genetic Algorithms ◽  
Molecular Descriptors ◽  
Self Organizing Map ◽  
Quantitative Structure ◽  
Multilinear Regression ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships

Tissue damage due to oxidative stress is directly linked to development of many, if not all, human morbidity factors and chronic diseases. In this context, the search for dietary natural occurring molecules with antioxidant activity, such as flavonoids, has become essential. In this study, we investigated a set of 41 flavonoids (23 flavones and 18 flavonols) analyzing their structures and biological antioxidant activity. The experimental data were submitted to a QSAR (quantitative structure-activity relationships) study. NMR 13C data were used to perform a Kohonen self-organizing map study, analyzing the weight that each carbon has in the activity. Additionally, we performed MLR (multilinear regression) using GA (genetic algorithms) and molecular descriptors to analyze the role that specific carbons and substitutions play in the activity.

Interplay between spin crossover and exchange interaction in iron(III) complexes

2009 ◽  
Vol 81 (8) ◽  
pp. 1357-1383 ◽  
Author(s):  
Roman Boča ◽  
Ivan Nemec ◽  
Ivan Šalitroš ◽  
Ján Pavlik ◽  
Radovan Herchel ◽  
...  
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Exchange Interaction ◽  
Spin Crossover ◽  
Magnetic Measurements ◽  
Spin States ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Simultaneous Fitting ◽  
Polynuclear Metal Complexes

In the dinuclear and polynuclear metal complexes exhibiting the low-spin (LS) to high-spin (HS) transition, the spin-crossover phenomenon interferes with the magnetic exchange interaction. The latter manifests itself in forming spin-multiplets, which causes a possible overlap of the band originating in different reference spin states (LL, LH, HL, and HH). A series of dinuclear Fe(III) complexes has been prepared; the iron centers are linked by a bidentate bridge (CN-, and diamagnetic metallacyanates {Fe(CN)5(NO)}, {Ni(CN)4}, {Pt(CN)4}, and {Ag(CN)2}). Magnetic measurements confirm that the spin crossover proceeds on the thermal propagation. This information has been completed also by the Mössbauer spectral (MS) data. A theoretical model has been developed that allows a simultaneous fitting of all available experimental data (magnetic susceptibility, magnetization, HS mole fraction) on a common set of parameters.

scholarly journals STUDY OF PROCESSES OF PRESSURE AND IMPULSE FREQUENCY INFLUENCE ON PENETRATION OF LIQUIDS IN THE SAND SAMPLES

2016 ◽  
pp. 120-125
Author(s):  
M. Ya. Habibullin ◽  
R. R. Shangareyev
Keyword(s):  
Experimental Data ◽  
Oil Recovery ◽  
Pressure Fluctuations ◽  
Experimental Studies ◽  
Regression Equations ◽  
Linear Variation ◽  
Frequency Range ◽  
Impulse Frequency ◽  
Overburden Pressure

The article deals with the issues related to the hydrocarbon reservoirs oil recovery enhancement. It describes the bench laboratory experimental studies. The results obtained during determination of fluid leakage through the rock samples and the amount of absorption of pressure fluctuations at various regime parameters are presented. Using the experimental data the regression analysis was performed on the basis of which the qualitative correlations between factorial and resultant features were identified. Using the regression equations the graphic relations were constructed. It was found that with increasing the oscillation frequency of the fluid the amount of fluid passing through the sample of porous medium increased, with the highest value of q reached at the frequency range of 600 ... 1000 Hz. With increase in the oscillations penetration depth the absorption of the amplitude of the pressure fluctuations corresponds to the linear decrease, and with the overburden pressure increase the linear variation of absorption is distorted.

CC/B–N substitution in five membered heterocycles. A computational analysis

2017 ◽  
Vol 41 (9) ◽  
pp. 3619-3633 ◽  
Author(s):  
Vaibhav A. Dixit ◽  
William R. F. Goundry ◽  
Simone Tomasi
Keyword(s):  
Computational Analysis ◽  
Stabilization Energy ◽  
Stabilization Energies ◽  
Neutral Conditions ◽  
Aromatic Stabilization

Novel five-membered azaboroles are aromatic, stable under neutral conditions, isomer stabilization energy is explained using σ-bond and aromatic stabilization energies.

Interplay Of Superconductivity And Magnetic Excitations In Multiorbital Systems

2015 ◽  
Vol 10 (2) ◽  
pp. 83-90
Author(s):  
Maxim Korshunov ◽  
Yuliya Togushova
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Order Parameter ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Resonance Peak ◽  
Superconducting Order Parameter ◽  
Spin Resonance ◽  
Iron Based ◽  
The Impact

We have considered the impact of the nontrivial superconducting order parameter on the magnetic susceptibility within the multiorbital model for the iron-based materials. The formation of the spin-resonance peak is demonstrated and its connection to the experimental data on the inelastic neutron scattering is discussed.

Berechnung der 19F- und 195 Pt-NMR-Verschiebungen von FIuoro-Chloro-Bromo-Platinaten(IV) / Calculation of 19F and 195Pt NMR Shifts of Fluoro-Chloro-Brom o-Platinates(IV )

1997 ◽  
Vol 52 (4) ◽  
pp. 435-442 ◽  
Author(s):  
H.-H. Drews ◽  
W. Preetz
Keyword(s):  
Experimental Data ◽  
Chemical Shifts ◽  
Coupling Constant ◽  
Lower Field ◽  
Trans Influence ◽  
Nmr Signals ◽  
Increments Of Chemical Shifts ◽  
Good Agreement

By reaction of [PtBr4]2- with XeF2 in dichloromethane product mixtures containing nine fluoro-chloro-, four fluoro-bromo- and 15 fluoro-chloro-bromo-platinates(IV) are formed. All complexes are detectable by in situ l9F NMR measurements. Due to the increasing trans influence F < Cl < Br, the signals <5(19F) of symmetric F-Pt-F axes observed at highest field are shifted downfield on the average by 93 ppm as compared with δ(19F•) of F••Pt-Cl′ axes, and further to lower field by 40 ppm for <5(F••) of F••-Pt-Br″ axes. For the same reason the coupling constant 1J(F••Pt) ≈ 1099 Hz is by 13.3 % smaller than 1J(F•Pt) ≈ 1268 Hz, which is by 32.3 % smaller than δ(FPt) ≈ 1873 Hz. Based on the axis method, and taking into account characteristic increments of chemical shifts depending on cis influences, the calculation of the 195Pt NMR signals of 27 observed species of the system [PtFnCl6-n-mBrm]2- n, m = 0 - 6, has been successful. The 195Pt NMR shifts of further 29 so far not detected complexes are predicted. Using parameters depending on the geometry of the complex, the 19F NMR shifts of 28 F-containing platinates(IV) have been calculated in good agreement with the experimental data. 19F resonances are predicted for 19 so far missing complexes.

scholarly journals Cyclic Tests of Smooth and Notched Specimens Subjected to Bending and Torsion Taking into Account the Effect of Mean Stress

Materials ◽  
2020 ◽  
Vol 13 (9) ◽  
pp. 2141 ◽  
Author(s):  
Roland Pawliczek ◽  
Dariusz Rozumek
Keyword(s):  
Experimental Data ◽  
Fatigue Life ◽  
Fatigue Tests ◽  
Mean Stress ◽  
Regression Equations ◽  
Allowable Stress ◽  
Cyclic Tests ◽  
Mean Values ◽  
Notched Specimens ◽  
Fatigue Characteristics

The paper contains the results of fatigue tests of smooth and notched specimens made of 10HNAP (S355J2G1W) subjected to proportional cyclic loading with use of mean values stress. The results obtained for specimens under bending, torsion and one combination of bending with torsion for four mean values have been compared. The experimental data have been collected in the tables and shown in the figures with use of various σa(τa)-N fatigue characteristics for which parameters of the regression equations have been determined. The influence of average values on the allowable stress amplitudes and amplitude of moments at the level close to the fatigue limit depending on the angle α determining loading combination and the average stress is also shown. The greatest effect of the notch on fatigue life compared to smooth specimens is observed at symmetrical loads. At unsymmetrical loads with non-zero mean stress, this effect clearly weakens or disappears.

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