Harmonic oscillator measure of aromaticity
WebHarmonic oscillator model of aromaticity (HOMA) — This is a geometry- based index of aromaticity that takes into account two effects. These are the increase in bond-length alternation (GEO term) and the increase in mean bond length in the system (EN term) such that HOMA= 1-EN-GEO <2004PCP249>. WebValence non-Lewis density as an approach to describe and measure aromaticity of organic and inorganic molecules Manassir, M., Pakiari, A.H. Journal of Molecular Graphics and Modelling • 1 January 2024 View details in Scopus 2 citations Scopus record • Article Fast and accurate procedure to perform SCF or DFT calculation for large molecules
Harmonic oscillator measure of aromaticity
Did you know?
WebOur results show that there is a remarkable second-order polynomial correlation between TNLS and seven popular global measures of aromaticity including hardness, resonance energy, aromatic stabilization energy, harmonic oscillator measure of aromaticity, magnetic susceptibility exaltation, global magnetic characteristics, and mean polarizability. Webused the harmonic oscillator measure of aromaticity (HOMA), a method of normalizing bond length differences in terms of aromaticity. 30 Ajami et al. computed a HOMA value of …
WebNov 29, 2024 · A silylated derivative of 4-phenyl-dithieno[3,2-b:2′,3′-d]arsole (DTAs) was synthesized, and the effect of coordinating of DTAs compounds to Pd on their structural and optical properties was investigated.Coordination of the As to Pd was found to increase the structural aromaticity of the ring system as measured by the harmonic oscillator … WebOct 26, 2010 · The π-electron delocalization parameter ( Q) and as a geometrical indicator of a local aromaticity, the geometry-based harmonic oscillator measure of aromaticity index has been applied. Additionally, the linear correlation coefficients between substituent constants and selected parameters in R position have calculated.
Webestimator. We define the notion of a measurement fidelity and calculate it for our case as well as for the Gaussian cloners. Keywords. Cloning; coherent states. PACS Nos 03.65.Bz; 03.67.-a 1. Introduction Cerf and Iblisdir [1] have shown that there is an optimal fidelity to cloning coherent states. Fidelity of cloning was interpreted in [1 ... WebWe employed a harmonic oscillator model of aromaticity (HOMA) analysis as the structural criterion for the local aromaticity and non-aromaticity of the benzene and thiophene rings [79,80]. ... Van Damme, S. Multicenter Bond Indices as a New Measure of Aromaticity in Polycyclic Aromatic Hydrocarbons. J. Phys. Org. Chem. 2005, 18, …
WebThe Harmonic Oscillator Model of Aromaticity (HOMA), defined by J. Kruszewski and T. M. Krygowski, is a geometrical aromaticity index. 15,16 (4) The empirical constant α is chosen, such that the HOMA index is equal to one for an aromatic molecule with equalized bond lengths and zero for the molecule in its Kekulé structure, i.e. with ...
WebJun 13, 2024 · With regard to NICS zz (1), the results present the same trend when compared with the RCS values; it is necessary to highlight that the current density model and its quantification are one of the most reliable indicators of aromaticity in monocyclic organic systems. thiel tierarztWebApr 11, 2024 · An oscillator is a type of circuit that controls the repetitive discharge of a signal, and there are two main types of oscillator; a relaxation, or an harmonic … thiel thwWebJun 10, 2015 · The energetic criterion is based on resonance energy and aromatic stabilization energy, whereas harmonic oscillator model of aromaticity—on molecular geometry. sainsbury maypole opening timesWebA measurement of the ohmic losses in the TE 0,6 second harmonic design mode of the 460-GHz gyrotron was made possible by the data acquisition capabilities of the computerized control system. By measuring the flow rate and change in temperature of the cavity cooling water, the amount of power transferred from the cavity to the water could … thiel tm3 speakersWebAug 1, 2005 · The aromaticity analysis has been complemented by the electronic multicenter index (MCI) 68, 69 and the geometric harmonic oscillator model of aromaticity (HOMA). [70][71][72] The H-bonds with the ... thi eltisWebMay 14, 2010 · Based on the local Shannon entropy concept in information theory, a new measure of aromaticity is introduced. This index, which describes the probability of electronic charge distribution... thiel tm3 reviewHarmonic oscillator model of aromaticity. Yet another method called the harmonic oscillator model of aromaticity (HOMA) is defined as a normalized sum of squared deviations of bond lengths from the optimal value, which is assumed to be realized for a fully aromatic system. See more An aromatic ring current is an effect observed in aromatic molecules such as benzene and naphthalene. If a magnetic field is directed perpendicular to the plane of the aromatic system, a ring current is induced in the … See more Numerous attempts have been made to quantify aromaticity with respect to the observed ring current. One method is called diamagnetic susceptibility exaltation Λ defined as the difference between the measured magnetic susceptibility of a compound and a … See more Aromatic ring currents are relevant to NMR spectroscopy, as they dramatically influence the chemical shifts of H nuclei ("protons") in aromatic molecules. The effect helps distinguish these nuclear environments and is therefore of great use in molecular … See more thiel tomcats logo