Spatial Electron Density Distribution of Chlorine Atoms in Molecules of the Series 4-XC6H4MCCl2C(O)C6H5 (M = S and Se)

1994 ◽  
Vol 49 (3) ◽  
pp. 522-524
Author(s):  
Valentin P. Feshin ◽  
Yurii E. Sapozhnikov ◽  
Vasilii V. Shchepin ◽  
Irina Yu. Petukhova ◽  
Arsenii D. Gordeev ◽  
...  
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Axial Symmetry ◽  
Electron Density Distribution ◽  
Electron Distribution ◽  
Atoms In Molecules ◽  
Chlorine Atoms ◽  
Asymmetry Parameters ◽  
Cl Atoms

Abstract The 35Cl NQR frequencies and EFG asymmetry parameters at the 35Cl nuclei have been mea­sured for compounds of the series 4-XC6H4MCCl2C(O)C6H5 (M = S and Se, X = H and CH3) at 77 K. The electron distribution at the Cl atoms in all the compounds studied differs from axial symmetry, and is unequal for the two Cl atoms of the CCl2 group. The results of the measurements imply pσ-electron density nonequivalence of Cl atoms in the CCl2 group of these molecules.

Spatial Electron Density Distribution of Chlorine Atoms in Molecules of the Series Cl2C = CXX'

1992 ◽  
Vol 47 (1-2) ◽  
pp. 150-152 ◽  
Author(s):  
Valentin P. Feshin ◽  
Gelena A. Polygalova ◽  
Vasilii V. Shchepin ◽  
Yurii E. Sapozhnikov
Keyword(s):  
Double Bond ◽  
Electron Density Distribution ◽  
Electron Distribution ◽  
Electron Pair ◽  
Electron System ◽  
Unshared Electron Pair ◽  
Atoms In Molecules ◽  
Asymmetry Parameters ◽  
Cl Atoms ◽  
Q Values

AbstractThe EFG asymmetry parameters at 35Cl nuclei have been measured for polycrystalline compounds of series Cl2C = CHX (X = OR, OCOR) and Cl2C = C(Cl)OCOR at 77 K. For the Cl trans-atoms in molecules Cl2C = CHX, the q values are equal or close to zero. For the Cl cis-atom of these compounds and for all Cl atoms of compounds Cl2C = C(Cl)OCOR, η ~ 6 - 9%. It was shown that the deviation from the axial symmetry of electron distribution of Cl atoms in these compounds is due to the influence not of the geminal, but of a vicinal atom or group directly through the field. The expected p, π -conjugation between the unshared electron pair of halogen and the Ti-electron system of double bond is absent in the molecules studied.

scholarly journals Die zeitliche Änderung der radialen Elektronendichteverteilung beim Theta-Pinch

1963 ◽  
Vol 18 (8-9) ◽  
pp. 895-900
Author(s):  
Franz Peter Küpper
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Electron Distribution ◽  
Radial Symmetry ◽  
Zero Order ◽  
Time Interval ◽  
Interferometric Method ◽  
Density Distributions ◽  
Theta Pinch

In a θ-pinch the radial symmetry of the electron density distribution as a function of time has been measured by a MACH—ZEHNDER interferometer. In a time interval of 400 nsec during a discharge an image converter made three pictures (exposure times of 10 nsec each) . Up to 100 nsec after the first compression, the experimental results show different density distributions for the cases of trapped parallel and antiparallel magnetic fields. Complete radial symmetry of the electron density distribution was not found.Another interferometric method for measuring the radial symmetry of the electron distribution by observing “zero order” fringes is described.

Elektronenkorrelationseffekte in der Elektronendichteverteilung von Stickstoff und Acetylen / Effects of Electron Correlation in the Electron Density Distribution of Nitrogen and Acetylene

1978 ◽  
Vol 33 (2) ◽  
pp. 245-246
Author(s):  
Hans-Lothar Hase ◽  
Karl-Wilhelm Schulte ◽  
Armin Schweig
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Correlation ◽  
Electron Density Distribution ◽  
Electron Distribution ◽  
Lone Pair ◽  
General Interest ◽  
Atomic Core ◽  
Difference Density ◽  
Ci Calculations

It is shown by AHF-CI calculations that the changes in the electron distribution in bonding and lone pair regions of nitrogen and acetylene due to electron correlation can be neglected when calculating electron difference densities of these molecules. The changes brought about by electron correlation are such that the electron density in interatomic regions is reduced and in atomic (core) regions increased. These results might meet general interest in the area of electron difference density determinations.

A 15N and 13C N.M.R. study of electron distribution in Di- and Tri-azapentadienium salts

1978 ◽  
Vol 31 (5) ◽  
pp. 1005 ◽  
Author(s):  
AJ Jones ◽  
H McNab ◽  
P Hanisch
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Electron Distribution ◽  
Chemical Shifts ◽  
Phenyl Group ◽  
Natural Abundance ◽  
Fourier Methods ◽  
13C Chemical Shifts ◽  
Electron Withdrawal

The 15N and 13C chemical shifts of eight vinamidinium and azavinamidinium cations have been determined at the natural-abundance level by means of Fourier methods. Both 15N and 13C chemical shifts reflect the electron- density distribution in the pentadienium chain, especially in the aryl derivatives in which conjugative stabilization through electron withdrawal by the substituent phenyl group is exhibited.

scholarly journals SULFUR-CONTAINING HETEROCYCLES OF BENZENE AND HEXANE IN THE QUANTUM THEORY OF ATOMS IN MOLECULES

2020 ◽  
pp. 53-61
Author(s):  
Наталья Петровна Русакова ◽  
Георгий Александрович Курочкин ◽  
Юлия Ивановна Софронова ◽  
Владимир Владимирович Туровцев
Keyword(s):  
Quantum Theory ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Cyclic Compound ◽  
Atoms In Molecules ◽  
Electronic Density ◽  
Donor And Acceptor ◽  
Cyclic Compounds ◽  
Sulfur Containing

Изучено распределение электронной плотности 14 циклических соединений и одного нециклического. Проведен анализ зарядов и объемов групп, найдены группы доноры и акцепторы электронной плотности. Рассмотрено изменение электронной плотности серосодержащих групп под влиянием окружения. The electron density distribution of 14 cyclic compounds and one non-cyclic compound was studied. The group charges and group volumes were analyzed, and the electron density donor and acceptor groups were found. Changes in the electronic density of sulfur-containing groups under the influence of the environment are considered.

scholarly journals ELECTRON DENSITY DISTRIBUTION IN 15-CROWN-5 AND ITS THIOANALOGS

2021 ◽  
pp. 94-103
Author(s):  
Александр Витальевич Зиганшин ◽  
Наталья Петровна Русакова ◽  
Владимир Владимирович Туровцев ◽  
Юрий Димитриевич Орлов
Keyword(s):  
Quantum Theory ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Weak Interactions ◽  
Cell Structure ◽  
Atoms In Molecules ◽  
B3lyp Method ◽  
Sulfur Containing

Методом B3LYP получено распределение электронной плотности ρ(r) 15-краун-5 и его серосодержащих аналогов: 1-тио-15-краун-5, 1,4-дитио-15-краун-5, 1,4,7-тритио-15-краун-5, 1,4,7,10-тетратио-15-краун-5, 1,4,7,10,13-пентатио-15-краун-5. Вычислены групповые интегральные характеристики распределения ρ(r) соединений в рамках «квантовой теории атомов в молекулах» QTAIM. Рассмотрены внутримолекулярные слабые взаимодействия в 1,4-дитио-15-краун-5, 1,4,7-тритио-15-краун-5, 1,4,7,10-тетратио-15-краун-5, 1,4,7,10,13-пентатио-15-краун-5 и отмечено образование клеточной структуры в 1,4,7-тритио-15-краун-5. Electron density distribution of 15-crown-5 and its sulfur-containing analogs: 1-thio-15-crown-5, 1,4-dithio-15-crown-5, 1,4,7-threetio-15-crown-5, 1,4,7,10-tetratio-15-crown-5, 1,4,7,10,13-pentatio-15-crown-5 by the B3LYP method was obtained. The charges, volumes and electronic energies of the compounds are calculated in the postulates of the «quantum theory of atoms in molecules» (QTAIM). Intramolecular weak interactions are found in the 1,4-dithio-15-crown-5, 1,4,7-threetio-15-crown-5, 1,4,7,10-tetratio-15-crown-5, 1,4,7,10,13-pentatio-15-crown-5. The cell structure is formed in 1,4,7-threetio-15-crown-5.

A study on α-RuCl3 crystal structure by scanning tunneling microscopy

1989 ◽  
Vol 47 ◽  
pp. 30-31
Author(s):  
H.-J. Cantow ◽  
H. Hillebrecht ◽  
S. Magonov ◽  
H. W. Rotter ◽  
G. Thiele
Keyword(s):  
Crystal Structure ◽  
Density Distribution ◽  
Scanning Tunneling Microscopy ◽  
Electron Density ◽  
Structure Determination ◽  
Electron Density Distribution ◽  
Scanning Tunneling ◽  
Monoclinic Space Group ◽  
Tunneling Microscopy ◽  
X Ray

From X-ray analysis, the conclusions are drawn from averaged molecular informations. Thus, limitations are caused when analyzing systems whose symmetry is reduced due to interatomic interactions. In contrast, scanning tunneling microscopy (STM) directly images atomic scale surface electron density distribution, with a resolution up to fractions of Angstrom units. The crucial point is the correlation between the electron density distribution and the localization of individual atoms, which is reasonable in many cases. Thus, the use of STM images for crystal structure determination may be permitted. We tried to apply RuCl3 - a layered material with semiconductive properties - for such STM studies. From the X-ray analysis it has been assumed that α-form of this compound crystallizes in the monoclinic space group C2/m (AICI3 type). The chlorine atoms form an almost undistorted cubic closed package while Ru occupies 2/3 of the octahedral holes in every second layer building up a plane hexagon net (graphite net). Idealizing the arrangement of the chlorines a hexagonal symmetry would be expected. X-ray structure determination of isotypic compounds e.g. IrBr3 leads only to averaged positions of the metal atoms as there exist extended stacking faults of the metal layers.

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