Valence-bond studies on SiH3

1984 ◽  
Vol 37 (11) ◽  
pp. 2159 ◽  
Author(s):  
R Jans ◽  
RGAR Maclagan
Keyword(s):  
Silicon Atom ◽  
Negative Charge ◽  
Positive Charge ◽  
Valence Bond ◽  
Basis Set ◽  
Planar Structure ◽  
Pyramidal Structure ◽  
Double Zeta ◽  
Covalent Structure ◽  
Important Structure

Valence-bond calculations are reported for the ground state of SiH3, a contracted double-zeta basis set being used. Without the use of silicon 3d orbitals, a planar structure is predicted, but the inclusion of 3d orbitals in the basis set leads to a pyramidal structure being predicted. The covalent structure is the most important structure. Structures in which the silicon atom carries a positive charge favour a pyramidal structure, but those in which the silicon atom carries a negative charge tend to favour a planar structure.

A Valence-Bond Study of the Role of 3d Orbitals in the Bonding in ClF3

1988 ◽  
Vol 41 (4) ◽  
pp. 527 ◽  
Author(s):  
n Maclaga
Keyword(s):  
Significant Contribution ◽  
Valence Bond ◽  
Basis Set ◽  
Minimal Basis ◽  
Covalent Bonds ◽  
Calculated Energy ◽  
Covalent Structure ◽  
Important Structure

Minimal basis set valence-bond calculations on ClF3, with, and without, the use of chlorine 3d orbitals are described. The most important structure is a spin-paired diradical structure. The covalent structure with three covalent Cl -F covalent bonds has a sufficiently low importance that 3d orbitals are not essential for describing the bonding in ClF3. Chlorine 3d orbitals do have a significant contribution to the calculated energy.

scholarly journals Zerumbone Inhibits Helicobacter pylori Urease Activity

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2663
Author(s):  
Hyun Jun Woo ◽  
Ji Yeong Yang ◽  
Pyeongjae Lee ◽  
Jong-Bae Kim ◽  
Sa-Hyun Kim
Keyword(s):  
Helicobacter Pylori ◽  
Carbon Atom ◽  
Natural Compound ◽  
Urease Activity ◽  
Negative Charge ◽  
Positive Charge ◽  
Gastric Epithelium ◽  
Functional Inhibition ◽  
Electrical Gradient ◽  
H Pylori

Helicobacter pylori (H. pylori) produces urease in order to improve its settlement and growth in the human gastric epithelium. Urease inhibitors likely represent potentially powerful therapeutics for treating H. pylori; however, their instability and toxicity have proven problematic in human clinical trials. In this study, we investigate the ability of a natural compound extracted from Zingiber zerumbet Smith, zerumbone, to inhibit the urease activity of H. pylori by formation of urease dimers, trimers, or tetramers. As an oxygen atom possesses stronger electronegativity than the first carbon atom bonded to it, in the zerumbone structure, the neighboring second carbon atom shows a relatively negative charge (δ−) and the next carbon atom shows a positive charge (δ+), sequentially. Due to this electrical gradient, it is possible that H. pylori urease with its negative charges (such as thiol radicals) might bind to the β-position carbon of zerumbone. Our results show that zerumbone dimerized, trimerized, or tetramerized with both H. pylori urease A and urease B molecules, and that this formation of complex inhibited H. pylori urease activity. Although zerumbone did not affect either gene transcription or the protein expression of urease A and urease B, our study demonstrated that zerumbone could effectively dimerize with both urease molecules and caused significant functional inhibition of urease activity. In short, our findings suggest that zerumbone may be an effective H. pylori urease inhibitor that may be suitable for therapeutic use in humans.

scholarly journals An Investigation into the Approximations Used in Wave Packet Molecular Dynamics for the Study of Warm Dense Matter

Plasma ◽  
2021 ◽  
Vol 4 (2) ◽  
pp. 294-308
Author(s):  
William A. Angermeier ◽  
Thomas G. White
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Hydrogen Plasma ◽  
Valence Bond ◽  
Dense Matter ◽  
Basis Set ◽  
Warm Dense Matter ◽  
Scaling Parameters ◽  
Oppenheimer Approximation ◽  
Semi Empirical

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool with which to study dynamical processes in warm dense matter beyond the Born–Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigated three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examined each of these approximations in regard to atomic and molecular hydrogen in addition to a dense hydrogen plasma. We found that the biggest improvement to WPMD comes from combining a two-Gaussian basis with a semi-empirical correction based on the valence-bond wave function. A single parameter scales this correction to match experimental pressures of dense hydrogen. Ultimately, we found that semi-empirical scaling parameters are necessary to correct for the main approximations in WPMD. However, reducing the scaling parameters for more ab-initio terms gives more accurate results and displays the underlying physics more readily.

scholarly journals Indication of the Coronavirus Model Using a Nanowire Biosensor

Proceedings ◽  
2020 ◽  
Vol 60 (1) ◽  
pp. 50
Author(s):  
Vladimir Generalov ◽  
Olga Naumova ◽  
Dmitry Shcherbakov ◽  
Alexander Safatov ◽  
Boris Zaitsev ◽  
...  
Keyword(s):  
Field Effect ◽  
Field Effect Transistor ◽  
Negative Charge ◽  
Positive Charge ◽  
Silicon On Insulator ◽  
Nanowire Surface ◽  
Before And After ◽  
Effect Transistor ◽  
Current Value ◽  
Silicon On Insulator Technology

The presented results indicate virus-like particles of the coronavirus (CVP) using a nanowire (NW) biosensor based on silicon-on-insulator technology. In the experiment, we used suspensions of CVP and of specific antibodies to the virus. Measurements of the current value of the field-effect transistor before and after the introduction of the CVP on the surface of the nanowire were performed. Results showed antibody + CVP complexes on the phase section with the surface of the nanowire modulate the current of the field-effect transistor; CVP has an electrically positive charge on the phase section “nanowire surface-viral suspension»; antibody + CVP complexes have an electrically negative charge on the phase section “nanowire surface-viral suspension”; the sensitivity of the biosensor is made up of 10−18 M; the time display was 200–300 s.

scholarly journals The mechanism of spray electrification: the waterfall effect

2016 ◽  
Author(s):  
James K. Beattie
Keyword(s):  
Negative Charge ◽  
Positive Charge ◽  
Hydrophobic Hydration ◽  
General Phenomenon ◽  
Aqueous Interfaces ◽  
Preferential Adsorption ◽  
Negative Surface ◽  
Negative Surface Charge ◽  
Low Permittivity ◽  
Net Positive Charge

Abstract. The waterfall effect describes the separation of charge by splashing at the base of a waterfall. Smaller drops that have a net negative charge are created, while larger drops and/or the bulk maintain overall charge neutrality with a net positive charge. Since it was first described by Lenard (1892) the effect has been confirmed many times, but a molecular explanation has not been available. Application of our fluctuation-correlation model of hydrophobic hydration accounts for the negative charge observed at aqueous interfaces with low permittivity materials. The negative surface charge observed in the waterfall effect is created by the preferential adsorption of hydroxide ions generated from the autolysis of water. On splashing, shear forces generate small negative drops from the surface, leaving a positive charge on the remaining large fragment. The waterfall effect is a manifestation of the general phenomenon of the negative charge at the interface between water and hydrophobic surfaces that is created by the preferential adsorption of hydroxide ions.

THE EFFECT OF PROCOAGULANT PHOSPHOLIPID VESICLES WITH NET POSITIVE CHARGE ON THE ACTIVITY OF PROTHROMBINASE

1987 ◽  
Author(s):  
J Rosing ◽  
H Speijer ◽  
J W P Govers-Riemslag ◽  
R F A Zwaal
Keyword(s):  
Vitamin K ◽  
Negative Charge ◽  
Positive Charge ◽  
Coagulation Factor ◽  
Phospholipid Vesicles ◽  
Electrostatic Model ◽  
Acidic Phospholipid ◽  
Positively Charged ◽  
Net Positive Charge ◽  
Prothrombin Activation

It is generally thought that procoagulant phospholipid surfaces that promote the activation of vitamin K-dependent coagulation factors should have a net negative charge in order to promote calcium-dependent binding of the enzymes (FVIIa, FIXa and FXa) and substrates (prothrombin and FX) of the coagulation factor-activating complexes. Two models have been proposed to explain calcium-mediated association of vitamin K-dependent proteins with phospholipid: a) an electrostatic model, in which a positively-charged protein-calcium complex is attracted by a negatively-charged phospholipid surface and b) a chelation model in which a coordination complex is formed between calcium ions, γ-carboxyglutamic acids of the proteins and negatively-charged membrane phospholipids. To study the effect of the electrostatic potential of phospholipid vesicles on their activity in the pro-thrombinase complex the net charge of vesicles was varied by introduction of varying amounts of positively-charged stearylamine in the membrane surface. Introduction of 0-15 mole% stearylamine in phospholipid vesicles that contained 5 mole% phosphatidylseri-ne (PS) hardly affected their activity in prothrombin activation. Electrophoretic analysis showed that vesicles with > 5 mole% stearylamine had a net positive charge. The procoagulant activity of vesicles that contained phosphatidic acid, phosphatidylglyce-rol, phosphatidylinositol or phosphatidyl-glactate (PLac) as acidic phospholipid was much more effected by incorporation of stearylamine. Amounts of stearylamine that compensated the negative charge of acidic phospholipid caused considerable inhibition of the activity of the latter vesicles in prothrombin activation. The comparison of vesicles containing PS and PLac as acidic phospholipid is of special interest. PS and PLac only differ by the presence of NH+ 3-group in the serine moiety of PS. Thus, in spite of the fact that vesicles with PLac are more negatively charged than vesicles with PS, they are less procoagulant. Our results show that a) although procoagulant membranes have to contain acidic phospholipids there is no requirement for a net negative charge, b) the amino group of phosphatidylserine has an important function in the interaction of procoagulant membranes with vitamin K-dependent proteins and c) the chelation model can satisfactorily explain calcium-mediated lipid-protein association.

Electrokinetic properties of Cassiterite

1953 ◽  
Vol 6 (3) ◽  
pp. 278 ◽  
Author(s):  
DJ O'Connor ◽  
AS Buchanan
Keyword(s):  
Negative Charge ◽  
Positive Charge ◽  
Weak Acid ◽  
Surface Conductivity ◽  
Surface Ionization ◽  
Conductivity Measurements ◽  
The Third ◽  
Three Samples ◽  
Negative Surface ◽  
Flotation Collector

Simultaneous ζ-potential and surface conductivity measurements have been made on three samples of cassiterite (SnO2) in water, in solutions of HCl, alkalis, inorganic salts, and the flotation collector reagent sodium cetyl sulphate. It is probable that the intrinsic surface charge of cassiterite in water is negative and that it is due to surface ionization as a very weak acid. Two of the solids possessed a negative surface whilst the positive charge of the third seemed to be due to ionization of a strongly basic impurity. Those samples having a negative charge showed little reaction with sodium cetyl sulphate alone, but appreciable adsorption of cetyl sulphate ion took place in acid solution. On the other hand, the sample with the positive surface reacted with cetyl sulphate ion even in the absence of acid. In all cases adsorption of cetyl sulphate was completely reversible.

Allowed and Forbidden Reaction Paths for the H2 + D2 Exchange Reaction

1975 ◽  
Vol 53 (4) ◽  
pp. 549-555 ◽  
Author(s):  
James S. Wright
Keyword(s):  
Transition Metal ◽  
Transition State ◽  
Exchange Reaction ◽  
Barrier Height ◽  
Dissociation Energy ◽  
Basis Set ◽  
Reaction Paths ◽  
Double Zeta ◽  
Double Zeta Basis

Symmetry arguments and abinitio s.c.f. calculations (double-zeta basis set) are used to show that the exchange reaction H2+ D2 → 2HD could proceed in a concerted fashion through a six-center transition state. The computed barrier height of 90 kcal/mol for this process lies below the experimental dissociation energy of H2 (but above the computed dissociation energy) and also below the energy required for exchange through a four-center transition state. Either the termolecular(2 + 2 + 2 ) or bimolecular(4 + 2 ) cycloadditions are thermally allowed. The presence of a transition metal would allow the reaction to proceed through a four-center geometry, leading to the formation of a possibly stable metal-H4 complex.

scholarly journals Electrical and Polarimetric Radar Observations of a Multicell Storm in TELEX

2007 ◽  
Vol 135 (7) ◽  
pp. 2525-2544 ◽  
Author(s):  
Eric C. Bruning ◽  
W. David Rust ◽  
Terry J. Schuur ◽  
Donald R. MacGorman ◽  
Paul R. Krehbiel ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Fields ◽  
Negative Charge ◽  
Positive Charge ◽  
Three Dimensional ◽  
Phase Region ◽  
Polarimetric Radar ◽  
Radar Observations ◽  
Mapping Array ◽  
Lightning Initiation

Abstract On 28–29 June 2004 a multicellular thunderstorm west of Oklahoma City, Oklahoma, was probed as part of the Thunderstorm Electrification and Lightning Experiment field program. This study makes use of radar observations from the Norman, Oklahoma, polarimetric Weather Surveillance Radar-1988 Doppler, three-dimensional lightning mapping data from the Oklahoma Lightning Mapping Array (LMA), and balloon-borne vector electric field meter (EFM) measurements. The storm had a low flash rate (30 flashes in 40 min). Four charge regions were inferred from a combination of LMA and EFM data. Lower positive charge near 4 km and midlevel negative charge from 4.5 to 6 km MSL (from 0° to −6.5°C) were generated in and adjacent to a vigorous updraft pulse. Further midlevel negative charge from 4.5 to 6 km MSL and upper positive charge from 6 to 8 km (from −6.5° to −19°C) were generated later in quantity sufficient to initiate lightning as the updraft decayed. A negative screening layer was present near the storm top (8.5 km MSL, −25°C). Initial lightning flashes were between lower positive and midlevel negative charge and started occurring shortly after a cell began lofting hydrometeors into the mixed phase region, where graupel was formed. A leader from the storm’s first flash avoided a region where polarimetric radar suggested wet growth and the resultant absence of noninductive charging of those hydrometeors. Initiation locations of later flashes that propagated into the upper positive charge tracked the descending location of a polarimetric signature of graupel. As the storm decayed, electric fields greater than 160 kV m−1 exceeded the minimum threshold for lightning initiation suggested by the hypothesized runaway breakdown process at 5.5 km MSL, but lightning did not occur. The small spatial extent (≈100 m) of the large electric field may not have been sufficient to allow runaway breakdown to fully develop and initiate lightning.

Interpretation of Bond Angles in Some Hydride Molecules

1987 ◽  
Vol 40 (8) ◽  
pp. 1465 ◽  
Author(s):  
S Nordholm
Keyword(s):  
Electron Pair ◽  
Central Atom ◽  
Valence Bond ◽  
Molecular Ions ◽  
Basis Sets ◽  
Bond Angles ◽  
Hartree Fock ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Optimized Geometries

The dependence of the bond angles in the molecules XH2 and YH3 (X = O, S, Se and Y = N, P, As ) and related iso electronic molecular ions upon the mass of the central atom is examined. Calculations of optimized geometries are carried out by using Hartree-Fock theory and double-zeta basis sets. The results are compared with experimental and accurate computational results in order to investigate the applicability of simple valence shell electron pair repulsion and valence bond rules for geometry prediction. Particular attention is given to the valence bond picture of the effect of the size of the central atom.

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