The Calculation of Some CH Wag Group Frequencies in Substituted Benzenes, Naphthalenes, and Acetylenes

1976 ◽  
Vol 30 (6) ◽  
pp. 589-593 ◽  
Author(s):  
Norman B. Colthup
Keyword(s):  
Electron Density ◽  
Molecular Orbital ◽  
Computer Calculation ◽  
Force Constants ◽  
General Tendency ◽  
Electron Densities ◽  
Total Electron Density ◽  
Substituted Benzenes ◽  
Total Electron ◽  
Orbital Electron

Nineteen quantitative relationships are presented which enable the calculation of certain CH wag group frequencies in some substituted benzenes, naphthalenes, and acetylenes. Four involve computer calculation of molecular orbital electron densities and one involves Hammett values. The remaining 14 relationships involve simple functions between different CH wag group frequencies based on electron density relationships. This verifies a general tendency for unsaturated CH wag force constants to be weakened when the total electron density on the carbon of the CH is increased.

Electron densities and the VSEPR model of molecular geometry

1992 ◽  
Vol 70 (3) ◽  
pp. 742-750 ◽  
Author(s):  
R. J. Gillespie
Keyword(s):  
Electron Density ◽  
Present Status ◽  
Electron Pair ◽  
Molecular Geometry ◽  
Physical Basis ◽  
Valence Shell ◽  
Electron Densities ◽  
Total Electron Density ◽  
Total Electron

This paper reviews the present status of the VSEPR model of molecular geometry in relation to electron densities. The discussion is based on the electron pair domain version of this model. The fundamental postulates of the model are summarized and illustrated by a discussion of the structures of some molecules with five and seven electron pair domains in the valence shell, including the recently discovered ions XeF5− and XeOF6−. The total electron density does not provide any obvious support for the model and although electron density deformation maps do provide some support they are not always reliable. The Laplacian of the electron density, however, shows the presence of valence shell charge concentrations that correspond closely in number and properties to the electron pair domains of the VSEPR model. This correspondence between electron pair domains and valence shell charge concentrations provides a physical basis for a better understanding of the VSEPR model. Keywords: VSEPR model, electron densities, molecular geometry, Laplacian of the electron density, electron pair domain.

Acrylonitrile (AN)–Cu9(100) interfaces: Electron distribution and nature of bonded interactions

2003 ◽  
Vol 81 (6) ◽  
pp. 542-554 ◽  
Author(s):  
Petar M Mitrasinovic
Keyword(s):  
Electron Density ◽  
Molecular Orbital ◽  
Density Functional ◽  
Electron Distribution ◽  
Atomic Orbital ◽  
Interfacial Interactions ◽  
Total Electron Density ◽  
Total Electron ◽  
Topological Features ◽  
The One

There is a fundamental interest in the investigation of the interfacial interactions and charge migration processes between organic molecules and metallic surfaces from a theoretical standpoint. Quantum mechanical (QM) concepts of bonding are contrasted, and the vital importance of using combined QM methods to explore the nature of the interfacial interactions is established. At the one-electron level, the charge distribution and nature of bonded interactions at the AN–Cu9(100) (neutral and charged (–1)) interfaces are investigated by both the Becke (B) – Vosko (V) – Wilk (W) – Nusair (N)/DZVP density functional theory (DFT) method and the MP2/6–31+G* strategy within the conceptual framework provided by natural bond orbital (NBO) – natural atomic orbital (NAO) population analysis and Atoms-In-Molecules (AIM) theory. By this approach, the interfacial interactions are given physical definitions free of any assumptions and are visualized by using the topological features of the total electron density. A natural link between the electron density on the one side and the shapes (not energies) of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) on the other side is clarified. The question of whether the spatial extents of the HOMO and LUMO resemble the corresponding spatial maps of the negative (charge locally concentrated) and positive (charge locally depleted) Laplacian of the total electron density in [AN–Cu9(100)]–1 is addressed.Key words: AN–Cu9(100) interfaces, NBO–NAO population, electron distribution, AIM, bonded interactions.

scholarly journals Representation of electron densities. 1. Sphere fits to total electron density surfaces

1984 ◽  
Vol 106 (3) ◽  
pp. 563-570 ◽  
Author(s):  
Michelle M. Francl ◽  
Robert F. Hout ◽  
Warren J. Hehre
Keyword(s):  
Electron Density ◽  
Electron Densities ◽  
Total Electron Density ◽  
Total Electron

Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K

2017 ◽  
Vol 73 (4) ◽  
pp. 654-659 ◽  
Author(s):  
Zhijie Chua ◽  
Bartosz Zarychta ◽  
Christopher G. Gianopoulos ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Topological Analysis ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Total Electron Density ◽  
Total Electron ◽  
Structure Factors ◽  
Density Analysis ◽  
Experimental Charge Density

A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The similarity of the properties of the total electron density in all cases demonstrates the robustness of the Hansen–Coppens formalism. All intra- and intermolecular interactions have been characterized.

Total electron density from thes-electron density

1998 ◽  
Vol 57 (5) ◽  
pp. 3458-3461 ◽  
Author(s):  
Á. Nagy ◽  
E. Bene
Keyword(s):  
Electron Density ◽  
Total Electron Density ◽  
Total Electron

scholarly journals Early results from the Whisper instrument on Cluster: an overview

2001 ◽  
Vol 19 (10/12) ◽  
pp. 1241-1258 ◽  
Author(s):  
P. M. E. Décréau ◽  
P. Fergeau ◽  
V. Krasnoselskikh ◽  
E. Le Guirriec ◽  
M. Lévêque ◽  
...  
Keyword(s):  
Electron Density ◽  
Small Scale ◽  
Data Sets ◽  
Total Density ◽  
Total Electron Density ◽  
Data Set ◽  
Total Electron ◽  
Density Data ◽  
Early Results ◽  
Natural Emissions

Abstract. The Whisper instrument yields two data sets: (i) the electron density determined via the relaxation sounder, and (ii) the spectrum of natural plasma emissions in the frequency band 2–80 kHz. Both data sets allow for the three-dimensional exploration of the magnetosphere by the Cluster mission. The total electron density can be derived unambiguously by the sounder in most magnetospheric regions, provided it is in the range of 0.25 to 80 cm-3 . The natural emissions already observed by earlier spacecraft are fairly well measured by the Whisper instrument, thanks to the digital technology which largely overcomes the limited telemetry allocation. The natural emissions are usually related to the plasma frequency, as identified by the sounder, and the combination of an active sounding operation and a passive survey operation provides a time resolution for the total density determination of 2.2 s in normal telemetry mode and 0.3 s in burst mode telemetry, respectively. Recorded on board the four spacecraft, the Whisper density data set forms a reference for other techniques measuring the electron population. We give examples of Whisper density data used to derive the vector gradient, and estimate the drift velocity of density structures. Wave observations are also of crucial interest for studying small-scale structures, as demonstrated in an example in the fore-shock region. Early results from the Whisper instrument are very encouraging, and demonstrate that the four-point Cluster measurements indeed bring a unique and completely novel view of the regions explored.Key words. Space plasma physics (instruments and techniques; discontinuities, general or miscellaneous)

Substitutent Effects on the Geometrical Properties of 1-Phenylallyl Alcohol

2005 ◽  
Vol 60 (4) ◽  
pp. 265-270
Author(s):  
Salim Y. Hanna ◽  
Salim M. Khalil ◽  
Moafaq Y. Shandala
Keyword(s):  
Electron Density ◽  
Molecular Orbital ◽  
Substituent Effects ◽  
Heats Of Formation ◽  
Geometrical Parameters ◽  
Molecular Orbital Calculations ◽  
Electron Densities ◽  
Geometrical Properties ◽  
Stabilization Energies

Abstract Optimized geometrical parameters, electron densities, heats of formation and stabilization energies have been obtained on X-substituted phenylallyl alcohols, where X is H, OCH3, NH2, CN, F and CH3 at ortho, meta, and para positions, using MINDO-Forces SCF-molecular orbital calculations. The substituent effects on the geometrical parameters and the electron density are discussed.

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