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- Maksimovic, M., et al.
(författare)
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The Solar Orbiter Radio and Plasma Waves (RPW) instrument
- 2020
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Ingår i: Astronomy and Astrophysics. - : EDP SCIENCES S A. - 0004-6361 .- 1432-0746. ; 642
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Tidskriftsartikel (refereegranskat)abstract
- The Radio and Plasma Waves (RPW) instrument on the ESA Solar Orbiter mission is described in this paper. This instrument is designed to measure in-situ magnetic and electric fields and waves from the continuous to a few hundreds of kHz. RPW will also observe solar radio emissions up to 16 MHz. The RPW instrument is of primary importance to the Solar Orbiter mission and science requirements since it is essential to answer three of the four mission overarching science objectives. In addition RPW will exchange on-board data with the other in-situ instruments in order to process algorithms for interplanetary shocks and type III langmuir waves detections.
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- Minaev, Boris, et al.
(författare)
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Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule
- 2022
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Ingår i: Frontiers in Chemistry. - : Frontiers Media S.A.. - 2296-2646. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- Triplet excited states of the N-2 molecule play an important role in electric discharges through air or liquid nitrogen accompanied by various afterglows. In the rarefied upper atmosphere, they produce aurora borealis and participate in other energy-transfer processes connected with atmospheric photochemistry and nightglow. In this work, we present spin-orbit coupling calculations of the intensity of various forbidden transitions, including the prediction of the electric dipole transition moment of the new 1 3 sigma g - & LARR; A 3 sigma u + band, which is strongly prohibited by the (+|-) selection rule, the new spin-induced magnetic B & PRIME; 3 sigma u - & LARR; A 3 sigma u + transition, magnetic and electric quadrupole transitions for the B-3 pi(g) & LARR; X 1 sigma g + Wilkinson band, and the Lyman-Birge-Hopfield a(1)pi(g) & LARR; X-1 sigma(g) transition. Also, two other far-UV singlet-singlet quadrupole transitions are calculated for the first time, namely, the Dressler-Lutz a "(1)sigma(g) (+)-X-1 sigma(g) (+) and the less studied z(1)& UDelta;(g)-X-1 sigma(g) (+) weak transitions.
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- Karaush-Karmazin, Nataliya M., et al.
(författare)
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Hirshfeld Surfaces Analysis of Intermolecular Interaction in the Series of Steroid Hormone Molecular Crystals
- 2024
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Ingår i: Eurasian journal of chemistry. - : Karagandy University of the name of academician E.A. Buketov. - 2959-0663 .- 2959-0671. ; 113:1, s. 43-55
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Tidskriftsartikel (refereegranskat)abstract
- In this work Hirshfeld surface analysis is performed on the crystallographic-characterized crystal cells of the progesterone, 17α-hydroxyprogesterone, and testosterone hormones. The Hirshfeld surfaces are mapped for a detailed visualization of the electron density distribution around a molecule to understand the atomic-pair close contacts and interaction types within a crystal structure of the studied hormones. The intermolecular forces, including Van der Waals forces, hydrogen bonding, and C–H···π interactions, play essential roles in determining the supramolecular arrangement of all the three molecules in their crystals. These forces contribute to the cohesion, stability, and structural organization of the crystals, ultimately influencing their properties and behaviour in various applications. Two-dimensional fingerprint plots with detailed information about the contribution of each contact to the total Hirschfeld surface allowed to provide a visual representation of the relative importance (in %) of identified intermolecular О···Н/H···O, C···Н/H···C, H···Н interactions within a crystal structure of the studied hormones in the context of “molecule-substance” relations.
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- Minaeva, Valentina A., et al.
(författare)
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Structure and Spectral Properties of Thianthrene and Its Benzoyl-Containing Derivatives
- 2023
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Ingår i: Eurasian Journal of Chemistry. - : Karagandy University of the name of academician E.A. Buketov. - 2959-0663 .- 2959-0671. ; 111:3, s. 89-103
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Tidskriftsartikel (refereegranskat)abstract
- The IR absorption spectra of the recently synthesized series of benzoyl-containing thianthrene derivatives were studied in the context of their structural identification. Geometry optimizitation of the ground singlet state by density functional theory (DFT) calculations with the gradient and Hessian search were performed for thianthrene molecule in the framework of the C2v symmetry restriction. The excited singlet and triplet states of thianthrene were found to be distorted along the b3u vibrational mode of the D2h point group, as well as the ground state, which leads to the non-planar batterfly-like structure (C2v). But the excited states require additional symmetry reduction; they are closer to planarity but have no symmetry elements. Optimized ground states structure for the thianthrene-benzoyle molecule and its four derivatives with fluoro-substituents and different substitution positions were analysed through complete assignment of all their vibrational modes and comparison with experimental infrared absorption spectra. A good agreement between experimental data and DFT calculated IR spectra provides additional structural support to results of the X-ray diffraction analysis of all synthesized compounds. The Hirshfeld surfaces analysis of the crystalline 3-fluorobenzoylthianthrene (T3F) was performed in order to analyze intermolecular interactions in T3F crystal. It indicates the presence of weak CH...F, CH...S and CH...O intermolecular contacts, stabilizing the crystal structure of T3F. The CH...O interactions appear in the IR spectrum of T3F crystal as two vibrational modes with frequencies 3084 and 3078 cm-1. The intermolecular interactions CH...F and CH...S do not affect the IR spectrum of T3F.
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