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.

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 Two Tautomers of Thiobarbituric Acid in One Crystal: The Experimental Charge Density Perspective

Materials ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 223
Author(s):  
Anita M. Grześkiewicz ◽  
Maciej Kubicki
Keyword(s):  
Hydrogen Bonds ◽  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Weak Interactions ◽  
Topological Analysis ◽  
Thiobarbituric Acid ◽  
Polymorphic Form ◽  
X Ray Diffraction ◽  
Geometrical Features

High-quality crystals of a certain polymorphic form of thiobarbituric acid containing both keto and enol tautomers in the asymmetric unit were obtained. High-resolution X-ray diffraction data up to sinθ/λ = 1.0 Å−1 were collected and subsequently successfully used for the refining of the multipolar model of electron density distribution. The use of a crystal containing both ketone and enol forms allowed a direct comparison of the topological analysis results and a closer look at the differences between these two forms. The similarities and differences between the deformation densities, electrostatic potentials, Laplacian maps and bond characteristics of the tautomers were analysed. Additionally, the spectrum of the intermolecular interactions was identified and studied from classical, relatively strong N-H···O and O-H···O hydrogen bonds through weaker N-H···S hydrogen bonds to weak interactions (for instance, C-H···O, C-H···S and N···O). The results of these studies point toward the importance of including both the geometrical features and the details of the electron density distribution in the analysis of such weak interactions.

Experimental observation of charge-shift bond in fluorite CaF2

2017 ◽  
Vol 73 (4) ◽  
pp. 643-653 ◽  
Author(s):  
Marcin Stachowicz ◽  
Maura Malinska ◽  
Jan Parafiniuk ◽  
Krzysztof Woźniak
Keyword(s):  
Quantum Theory ◽  
Density Distribution ◽  
Critical Point ◽  
Electron Density ◽  
Closed Shell ◽  
Atoms In Molecules ◽  
Bond Critical Point ◽  
Ionic Radii ◽  
Bond Path ◽  
Charge Shift

On the basis of a multipole refinement of single-crystal X-ray diffraction data collected using an Ag source at 90 K to a resolution of 1.63 Å−1, a quantitative experimental charge density distribution has been obtained for fluorite (CaF2). The atoms-in-molecules integrated experimental charges for Ca2+and F−ions are +1.40 e and −0.70 e, respectively. The derived electron-density distribution, maximum electron-density paths, interaction lines and bond critical points along Ca2+...F−and F−...F−contacts revealed the character of these interactions. The Ca2+...F−interaction is clearly a closed shell and ionic in character. However, the F−...F−interaction has properties associated with the recently recognized type of interaction referred to as `charge-shift' bonding. This conclusion is supported by the topology of the electron localization function and analysis of the quantum theory of atoms in molecules and crystals topological parameters. The Ca2+...F−bonded radii – measured as distances from the centre of the ion to the critical point – are 1.21 Å for the Ca2+cation and 1.15 Å for the F−anion. These values are in a good agreement with the corresponding Shannon ionic radii. The F−...F−bond path and bond critical point is also found in the CaF2crystal structure. According to the quantum theory of atoms in molecules and crystals, this interaction is attractive in character. This is additionally supported by the topology of non-covalent interactions based on the reduced density gradient.

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.

scholarly journals PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning

2014 ◽  
Vol 47 (4) ◽  
pp. 1452-1458 ◽  
Author(s):  
Anna Krawczuk ◽  
Daniel Pérez ◽  
Piero Macchi
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Dipole Moment ◽  
Quantum Theory ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Atomic Charge ◽  
Atoms In Molecules ◽  
Molecular Dipole ◽  
Atomic Polarizability

This paper describes the program PolaBer, which calculates atomic polarizability tensors from electric field perturbations of a partitioned electron density distribution. Among many possible partitioning schemes, PolaBer is currently using the quantum theory of atoms in molecules and it is interfaced to programs that apply such a partitioning. The calculation of the atomic tensors follows the idea suggested by Keith [The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, (2007), edited by C. F. Matta & R. J. Boyd. Weinheim: Wiley-VCH], which enables the removal of the intrinsic origin dependence of the atomic charge contributions to the molecular dipole moment. This scheme allows the export, within chemically equivalent functional groups, of properties calculated from atomic dipoles, such as for example the atomic polarizabilities. The software permits visualization of the tensors and calculation of straightforward optical properties of a molecule (like the molar refractive index) or a crystal (assuming the molecule in a given crystal lattice).

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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