Electrochemical and Theoretical Studies of Inula viscosa Extract as Green Corrosion Inhibitor for Mild Steel in Hydrochloric Acid Solution

2021 ◽  
Vol 406 ◽  
pp. 406-418
Author(s):  
Souhir Elhassasna ◽  
Harkati Brahim ◽  
Hadjar Samah
Keyword(s):  
Dipole Moment ◽  
Theoretical Studies ◽  
Inhibition Rate ◽  
Total Dipole Moment ◽  
Impedance Measurements ◽  
Atomic Properties ◽  
Green Corrosion Inhibitor ◽  
Maximum Inhibition ◽  
Homo And Lumo ◽  
The Absolute

In this employ, we deliberate the effectuality of corroding inhibition of carbon steel API 5 L Gr – B in HCl 1M solution using the n-butanolic extract taken of Inula Viscosa plant. The repressive strength was observed by the electrochemical methods, Videlicet potentiodynamic condition and impedance measurements. The results indicated that the forbiddance efficiency increases with exploding choose attention. A maximum inhibition rate of 92.37 % was recorded at 600 ppm of inhibitor denseness according to the potentiodynamic measurements. The extract seems to be a goodness corroding inhibitor of electrode writing based on the obtained results. The adsorption on the element articulator was instituted to obey to Langmuir isotherm. In expansion, the HOMO and LUMO analyzing were carried out utilizing the useful thickness hypothesis strategy (DFT / B3LYP). Since HOMO and LUMO are the foremost critical orbitals in atoms, they are exceptionally valuable for understanding certain atomic properties. In expansion, from the outcome of the DFT calculations, we obtained as follows: the total dipole moment of the molecule (μ), the absolute hardness (η), the absolute electronic negativity (χ).

scholarly journals Synthesis, FT-IR, Bandgap Offset, Polarizability and Hyperpolarizability of 3,4-diamino-6-ehtyl-6H-pyrano[3,2-c]quinoline-2,5-dione (DAPQ) and Cu-2DAPQ as a Promising Organometallic Material: Experimental and Theoretical Studies

2020 ◽  
Vol 11 (1) ◽  
pp. 8538-8549
Keyword(s):  
Dipole Moment ◽  
Theoretical Model ◽  
Theoretical Studies ◽  
Linear Optics ◽  
Total Dipole Moment ◽  
Non Linear Optics ◽  
Non Linear ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In our research, a comparative experimental and computational IR spectra of DAPQ have performed utilizing B3LYP/6-311G level. DAPQ hold over total dipole moment (TDM) (5.18 Debye), and HOMO/LUMO offset (3.76 eV). A theoretical model has been established to inspect the interaction between Cu+4 and N atoms associated with (-NH2)2 terminals of DAPQ. TDM for Cu-2DAPQ has been improved by 70.38% (17.49 Debye). Also, Cu-2DAPQ spin became doublet, which gives rise to the band splitting into Alpha and Beta MOs with energies 2.58 and 1.31 eV, respectively. Moreover, Cu-2DAPQ hyperpolarizability (βtot) is 200 times larger over urea (ref. βurea = 0.3728 x10-30 esu). Eventually, the non-linear optical response has been improved by 94.53%. Such outstanding improvement nominates Cu-2DAPQ as a promising MOF material for both Photovoltaic and non-linear optics applications.

Experimental and computed dipole moments in donor–bridge–acceptor systems with p-phenylene and p-carboranediyl bridges

2009 ◽  
Vol 74 (1) ◽  
pp. 131-146 ◽  
Author(s):  
Ladislav Drož ◽  
Mark A. Fox ◽  
Drahomír Hnyk ◽  
Paul J. Low ◽  
J. A. Hugh MacBride ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Dipole Moments ◽  
Electronic Effects ◽  
Electronic Interactions ◽  
Donor And Acceptor ◽  
Homo And Lumo ◽  
Pull Systems ◽  
The Difference ◽  
Experimental Values ◽  
2D And 3D

Dipole moments were measured for a series of substituted benzenes, biphenyls, terphenyls, C-monoaryl- and C,C′-diaryl-p-carboranes. For the donor–bridge–acceptor systems, Me2N–X–NO2, where X is 1,4-phenylene, biphenyl-4,4′-diyl, terphenyl and 1,4-C6H4-p-CB10H10C-1,4-C6H4, the measured interaction dipole moments are 1.36, 0.74, 0.51 and 0.00 D, respectively. The magnitude of the dipole moment reflects the ability of the bridge to transmit electronic effects between donor and acceptor groups. Thus, whilst the 1,4-phenylene bridges allow moderate electronic interactions between the remote groups, the p-carboranediyl unit is less efficient as a conduit for electronic effects. Averaged dipole moments computed at the DFT (B3LYP/6-31G*) level of theory from two distinct molecular conformers are in good agreement with the experimental values. Examination of the calculated electronic structures provides insight into the nature of the interactions between the donor and acceptor moieties through these 2D and 3D aromatic bridges. The most significant cooperative effect of the bridge on the dipole moment occurs in systems where there is some overlap between the HOMO and LUMO orbitals. This orbital overlap criterion may help to define the difference between “push-pull” systems in which electronic effects are mediated by the bridging moiety, and simpler systems in which the bridge acts as an electronically innocent spacer unit and through-space charge transfer/separation is dominant.

scholarly journals Synergistic Effect Between Gum Exudates of Eucalyptus Globles and 2,6-Diphenyl-3-Methylpiperidin-4-one on Corrosion Inhibition of MS in 1N HCl

2018 ◽  
Vol 34 (5) ◽  
pp. 2570-2576
Author(s):  
Dheenadhayalan S. ◽  
Roja R. ◽  
Nijarubini V. ◽  
Mallika J
Keyword(s):  
Synergistic Effect ◽  
Corrosion Inhibition ◽  
Mixed Type ◽  
Gravimetric Method ◽  
Green Inhibitor ◽  
Impedance Measurements ◽  
Mechanism Of Inhibition ◽  
Maximum Inhibition ◽  
Inhibition Potency ◽  
Binary Combination

Gum exudates of eucalyptus globles (GEG) was identified as green inhibitor for MS dissolution in 1N HCl using gravimetric method at 303-323K. Efficiency of GEG was synergistically increased with addition of 2,6-diphenyl-3methyl-piperidin-4-one (3MDPP). The binary combination of GEG and 3MDPP shows maximum inhibition potency and their Sθ value is >1 indicating that synergism exists between GEG and 3MDPP. Mechanism of inhibition of inhibitors on MS is physisorption and it obeys Langmuir’s isotherm. Polarization and impedance measurements confirm that inhibitors act as mixed type.

Enhancement of the dynamical dipole moment in adsorbed molecules: Theoretical studies for CO/Cu(100)

1984 ◽  
Vol 30 (12) ◽  
pp. 7313-7316 ◽  
Author(s):  
K. Hermann ◽  
P. S. Bagus ◽  
C. W. Bauschlicher
Keyword(s):  
Dipole Moment ◽  
Theoretical Studies ◽  
Adsorbed Molecules

scholarly journals Modelling of electromagnetic properties of multicomponent material

2018 ◽  
Vol 84 (7) ◽  
pp. 38-41
Author(s):  
V. P. Krylov
Keyword(s):  
Magnetic Properties ◽  
Dipole Moment ◽  
Heterogeneous Media ◽  
Dielectric Permeability ◽  
Electromagnetic Properties ◽  
Heuristic Model ◽  
Total Dipole Moment ◽  
Electrodynamic Parameter ◽  
Multicomponent Material

Current theories of heterogeneous media consider non-uniform materials as natural and artificially synthesizable structures. Nowadays, synthesis of the non-uniform multicomponent materials with given electrodynamic properties and characterized by magnetic and dielectric permeability, is gaining increasing development. When modeling a multicomponent structure as a uniform material with effective dielectric permeability (ignoring the magnetic properties) using the developed models for the components with known dielectric permeability, the errors arise in calculation of the transmission coefficient of a plane wave through the antenna dome wall. We present a heuristic model based on the laws of optics which is intended for simultaneous determination of the effective magnetic and dielectric permeability of multicomponent material in contrast to known models describing statistically non-uniform media only for one electrodynamic parameter. The electrodynamic model developed for description of the effective magnetic and dielectric permeability of non-uniform material suggests a possibility of characterizing a polarized material with the total dipole moment arising in alternating field and expressing the Brewster angle as a the sum of the polarization angles proportional to volume content the mixture components.

Dipole moments of hydroxamic acids and N,O-diacylhydroxylamines

1981 ◽  
Vol 46 (3) ◽  
pp. 729-739 ◽  
Author(s):  
Aleksandr I. Artemenko ◽  
Inga V. Tikunova ◽  
Evgenii K. Anufriev ◽  
Václav Jehlička ◽  
Otto Exner
Keyword(s):  
Hydrogen Bond ◽  
Dipole Moment ◽  
Intramolecular Hydrogen Bond ◽  
Dipole Moments ◽  
Hydroxamic Acids ◽  
The Other ◽  
Total Dipole Moment ◽  
Statistical Population ◽  
Intramolecular Hydrogen ◽  
Peroxy Acids

Dipole moments of nine aromatic hydroxamic acids Ia-Ii and of nine N,O-diacylhydroxylamines IIa-IIi were measured in dioxan solution. The results for hydroxamic acids are interpreted in terms of the Zsp conformation (A) with an intramolecular hydrogen bond contributing considerably to the total dipole moment; the conformation is similar to that of peroxy acids but the hydrogen bond is weaker. A similar interpretation is possible for N-phenylbenzhydroxamic acids using the dipole moment data from the literature. New data for N,O-diacylhydroxylamine agree with the previously established nonplanar conformation (L). If axially unsymetrical aryl groups are present, they take one of the two coplanar positions independently of the other moiety; hence the effective dipole moments do not differ too much from the assumption of a statistical population of all conformations.

Rotational Isomerism and the Orientation of the Total Dipole Moment

1980 ◽  
Vol 35 (7) ◽  
pp. 748-756 ◽  
Author(s):  
Ivan Botskor
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Gas Phase ◽  
Dipole Moments ◽  
Microwave Spectroscopy ◽  
Rotational Isomerism ◽  
Total Dipole Moment

A method for determining the orientation of the total dipole moments of distinct rotamers of the same molecule is discussed. Utilizing solely the experimental dipole moments obtained with microwave spectroscopy (gas phase) and an approximate structure, the orientation of the dipole moment can often be determined without use of bond moment considerations. Experimental data from nine rotamer pairs are analyzed to illustrate the method.

Dielectric Relaxation of a Cholesterol Domain Near a Graphite Wall - A Computer Simulation

2008 ◽  
Vol 140 ◽  
pp. 153-158
Author(s):  
P. Raczynski ◽  
Z. Gburski
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Dipole Moment ◽  
Dielectric Loss ◽  
Dielectric Relaxation ◽  
Autocorrelation Function ◽  
Total Dipole Moment ◽  
Physiological Temperature ◽  
Pure Cholesterol

Molecular dynamics (MD) studies are presented for a cholesterol domain near a graphite wall. The dynamic observables of cholesterol at the physiological temperature of 309 K were investigated. Attention was focused on the total dipole moment → M autocorrelation function ( ) ( ) ( ) / (0)2 ∧ → → → C t = M t ⋅M t M and the dielectric loss spectrum ε’’(ν). Additionally, the comparison with the dielectric relaxation of a pure cholesterol cluster without a graphite wall is presented and discussed.

Intensities in the infra-red spectrum of benzene

1956 ◽  
Vol 238 (1213) ◽  
pp. 245-255 ◽  
Keyword(s):  
Dipole Moment ◽  
Experimental Error ◽  
Carbon Skeleton ◽  
Absolute Intensities ◽  
Bond Stretching ◽  
Infra Red ◽  
Out Of Plane ◽  
Plane Bending ◽  
The Absolute

The absolute intensities of the infra-red active fundamental vibrations of benzene, mono-deuterobenzene, and para -dideuterobenzene have been measured and interpreted in terms of the dipole moment derivatives: ∂ μ z /∂ S 11 = -1·43 D/Å; ∂ μ y /∂ S 18 a = - 0·51 D/Å; ∂ μ y /∂ S 19 a = -0·32 D/Å; ∂ μ y /∂ S 20 a = -0·78 D/Å. All three spectra are consistent with these values. The ‘effective’ C—H bond moment for in-plane bending is 0·31 D and for out-of-plane bending 0·61 D. The value for the C—H bond-stretching dipole-moment derivative is 0·45 D/Å with the H atom becoming less positive as the bond stretches. In-plane distortions of the carbon skeleton which leave the C—H bond directions unchanged, produce zero dipole moment within the experimental error.

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