Absorption spectra of PS in the ultraviolet and infrared region.

The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.

Structure of the Se Isomers─An Ab Initio Study.

This study investigates the equilibrium geometries of four different Se isomers using the coupled cluster single and double perturbative (CCSD(T)) method, extrapolating to the complete basis sets. The ground-state geometry of the Se isomer with the C structure (2.8715 Å, 2.

The Effect of Molecular Structure on the Properties of Fluorene Derivatives for OLED Applications.

A new family of symmetrical fluorene derivatives with different types of substituents attached to the C-2 and C-7 positions of the fluorene core synthesized by the Sonogashira coupling reactions is reported. The electronic structures and the properties of the compounds investigated by means of photoelectron emission spectroscopy, UV-Vis absorption and photoluminescent spectroscopy as well as by DFT and TD-DFT theoretical calculations are discussed. It is shown that the nature of substituents influences the π-conjugation of the molecules.

calculations of the spectra and lifetimes of the lead dimer.

Owing to the key role of the lead dimer (Pb) as a heavy element benchmark for the Group IV-A dimers the assignment of its spectroscopic properties and chemical bonding is an important undertaking. To meet this demand, the present work provides comprehensive and detailed information on electronic structure and properties comprising a wide set of Pb states. Calculations are performed by a high-level approach.

A General Model of Impact Sensitivity for Nitrogen-Rich Energetic Materials: A Combined Incremental Theory and Genetic Function Approximation Study.

In this paper, we report the first example of impact sensitivity prediction based on the genetic function approximation (GFA) as a regression method. The prediction is applicable for a wide variety of chemical families, which include nitro compounds, peroxides, nitrogen-rich salts, heterocycles, etc. Within this work, we have obtained 7 empirical models (with 27-32 basis functions), which all provide 0.

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer.

The ground and excited states of Sn are calculated using the multireference configuration interaction method combined with Davidson correction (MRCI+Q). The influence of the spin-orbit coupling (SOC) effect on the electronic structure is also considered by the state interaction method of Breit-Pauli Hamiltonian. In the calculations, the potential energy curves and spectroscopic constants of 23 Λ-S states and 31 Ω states of Sn are obtained.

Hydrophilic Cocrystals with Water Switched Luminescence.

Utilizing water molecules to regulate the luminescence properties of solid materials is highly challenging. Herein, we develop a strategy to produce water-triggered luminescence-switching cocrystals by coassembling hydrophilic donors with electron-deficient acceptors, where 1,2,4,5-Tetracyanobenzene (TCNB) was used as the electron acceptor and pyridyl benzimidazole derivatives were used as the electron donors enabling multiple hydrogen-bonds. Two cocrystals, namely 2PYTC and 4PYTC were obtained and showed heat-activated emission, and such emission could be quenched or weakened by adding water molecules.

Grammar of Impact Sensitivity: An Incremental Theory.

In this paper, we report the first attempt to quantify impact sensitivity using the second-order incremental approach based on the structural features of explosives. It has been found that impact height () can be expressed via a multiplicative incremental exponential form, in which the exponents are characteristic coefficients of structural increments multiplied by their numbers in the molecule. The method was developed on a large array of experimental data (450 molecules and salts) of different energetic materials, namely, nitro compounds, peroxides, nitrogen-rich salts, heterocycles, etc.

Theoretical study of the spectroscopy and radiative transition probabilities of Si from visible to infrared.

High level calculations on the electronic states of a silicon dimer (Si) have been carried out by employing a multi-reference configuration interaction plus Davidson correction (MRCI + Q) approach with the aug-cc-pVQZ basis set. The scalar relativistic correction is taken into consideration by the second-order Douglas-Kroll-Hess approximation. In the present work, the transition properties (oscillator strength, Einstein spontaneous emission coefficient and radiative lifetime) of the singlet-singlet, triplet-triplet, and quintet-quintet transitions of Si are discussed.

Derivatives of 2-Pyridone Exhibiting Hot-Exciton TADF for Sky-Blue and White OLEDs.

Development of emissive materials for utilization in organic light-emitting diodes (OLEDs) remains a highly relevant research field. One of the most important aspects in the development of efficient emitters for OLEDs is the efficiency of triplet-to-singlet exciton conversion. There are many concepts proposed for the transformation of triplet excitons to singlet excitons, among which thermally activated delayed fluorescence (TADF) is the most efficient and widespread.

DEVELOPMENT OF COORDINATION ABILITIES IN 6-10 YEARS OLD BOYS WITH POSTURAL DISORDERS.

Objective: The aim: To develop, substantiate and experimentally test the methodology for the development of coordination abilities in 6-10 years old boys with postural disorders during their physical education training sessions.

Patients And Methods: Materials and methods: The experimental (EG) and the control groups (CG) were formed to organize the pedagogical experiment. The EG included 17 boys and the CG consisted of 19 boys.

The Accumulation of Electrical Energy Due to the Quantum-Dimensional Effects and Quantum Amplification of Sensor Sensitivity in a Nanoporous SiO Matrix Filled with Synthetic Fulvic Acid.

A heterostructured nanocomposite MCM-41 was formed using the encapsulation method, where a silicon dioxide matrix-MCM-41 was the host matrix and synthetic fulvic acid was the organic guest. Using the method of nitrogen sorption/desorption, a high degree of monoporosity in the studied matrix was established, with a maximum for the distribution of its pores with radii of 1.42 nm.

Eutectic crystallization and melting in sharp concentration gradients.

The initial stages of contact melting and eutectic crystallization in sharp concentration gradients between two crystalline components are studied and simulated analytically and numerically. Contact melting is shown to become possible only after the formation of some critical width of solid solutions. Crystallization in the sharp concentration gradient may lead to the formation of periodic structures in the interface vicinity.

Prediction of new spin-forbidden transitions in the N molecule-the electric dipole A'Σ → AΣ and magnetic dipole a'Σ ← AΣ transitions.

On the ground of multi-reference configuration interaction calculations with an account of spin-orbit coupling, we have predicted the probability of two unknown spin-forbidden transitions in the spectrum of the N molecule: the electric dipole A'Σ → AΣ emission system and the magnetic dipole a'Σ ← AΣ transition. The radiative lifetime of the lowest A'Σ sublevel is less than a microsecond; the magnetic transition induced by the spin current in the triplet state is predicted with relatively low oscillator strength (f = 10), which still could be detectable.

Structure and emission properties of dinuclear copper(i) complexes with pyridyltriazole.

A new series of five highly emissive binuclear heteroleptic pyridyltriazole-Cu(i)-phosphine complexes 1-5 was synthesized and examined by different experimental (IR, elemental and thermogravimetric analysis, single crystal X-ray diffraction technique, UV-vis and fluorescence spectroscopy) and quantum chemical aproaches. Complexes 1-5 exhibited excellent stimuli-responsive photoluminescent performance in the solid state at room temperature (quantum yield (QY) = 27.5-52.

Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation.

Two unique structures were isolated from the phosphorylation reaction of 10-phenothiazine. The 5,5-dimethyl-2-(10-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide () illustrates the product of -phosphorylation of phenothiazine. Moreover, a potential product of instability, a thiophosphoric acid , was successfully isolated and structurally characterized.

Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule.

Triplet excited states of the N 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 band, which is strongly prohibited by the (+|-) selection rule, the new spin-induced magnetic transition, magnetic and electric quadrupole transitions for the BΠ Wilkinson band, and the Lyman-Birge-Hopfield aΠ ← XΣ transition.

Dianthracenylazatrioxa[8]circulene: Synthesis, Characterization and Application in OLEDs.

A soluble, green-blue fluorescent, π-extended azatrioxa[8]circulene was synthesized by oxidative condensation of a 3,6-dihydroxycarbazole and 1,4-anthraquinone by using benzofuran scaffolding. This is the first circulene to incorporate anthracene within its carbon framework. Solvent-dependent fluorescence and bright green electroluminescence accompanied by excimer emission are the key optical properties of this material.

Nucleotide Interaction with a Chitosan Layer on a Silica Surface: Establishing the Mechanism at the Molecular Level.

The growing interest in gene therapy is coupled with the strong need for the development of safe and efficient gene transfection vectors. A composite based on chitosan and fumed silica has been found to be a prospective gene delivery carrier. This study presents an investigation of the nature of the bonds between a series of nucleotides with a chitosan layer deposited on a fumed silica surface.

Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug.

Molecular electronic structure, IR, UV, and NMR spectra of the most popular cathinone, known as mephedrone or 4-methylmethcathinone (4-MMC), is studied thoroughly by quantum chemical calculation in terms of the density functional theory (DFT). Geometry optimization of 4-MMC and its hydrochloride complex is performed with the B3LYP functional, and all vibrational frequencies are analyzed in all details. On this background, the IR and Raman spectra are interpreted.

Aromaticity of Even-Number Cyclo[]carbons ( = 6-100).

The recently synthesized cyclo[18]carbon molecule has been characterized in a number of studies by calculating electronic, spectroscopic, and mechanical properties. However, cyclo[18]carbon is only one member of the class of cyclo[]carbons-standalone carbon allotrope representatives. Many of the larger members of this class of molecules have not been thoroughly investigated.

A Fully Conjugated Planar Heterocyclic [9]Circulene.

Fully aromatic []circulenes have only been known to encompass up to eight aromatic rings ( = 8), with no reports of endeavors in the synthesis of higher-order analogues ( > 8). Herein we present the first [9]circulene, formally a diazatrioxa[9]circulene, along with a tetrahydro-diazatetraoxa[10]circulene. The key transformation, for construction of the macrocyclic framework, is a simple high-yielding dimerizing condensation between 3,6-dihydroxycarbazole and glyoxal.

BCN-Encapsulated Nano-nickel Synergistically Promotes Ambient Electrochemical Dinitrogen Reduction.

The electricity provided by solar or wind power can drive nitrogen in the atmosphere, combining with ubiquitous water to form ammonia, and distributed production methods can alleviate the irreversible damage to the environment caused by the energy-intensive Haber-Bosch process. Here, we have designed a novel Ni-doped BCN heterojunction (S/M-BOPs-1) as a catalyst for the electrochemical nitrogen reduction reaction (NRR). The ammonia yield rate and Faraday efficiency in NRR driven by S/M-BOPs-1 reach up to 16.

Benzoselenophenylpyridine platinum complexes: green versus red phosphorescence towards hybrid OLEDs.

The first examples of phosphorescent platinum complexes bearing 2- and 3-(2-pyridyl)benzo[b]selenophenes (PyBSe) were synthesized and fully characterized. Almost identical ionization potential values (5.6 and 5.