New 1D and 2D Nanoscaled Materials Based on the Tetraoxa[8]circulene Monomer

New one- and two-dimensional p-conjugated materials containing a tetraoxa[8]circulene monomer are theoretically predicted on the basis of density functional theory techniques. These novel materials are predicted to demonstrate a promising hole/electron mobility properties which are typical for the ambipolar organic semiconductors. Furthermore, the growth of p-conjugation determines the strong visible light absorption of the studied systems in a great contrast to the initial lack of color of the tetraoxa[8]circulene compound. The synthesis of these new organic p-conjugated materials is an important task because of their potential practical applications in optoelectronic devices

New 1D and 2D Nanoscaled Materials Based on the Tetraoxa[8]circulene Monomer

New one- and two-dimensional p-conjugated materials containing a tetraoxa[8]circulene monomer are theoretically predicted on the basis of density functional theory techniques. These novel materials are predicted to demonstrate a promising hole/electron mobility properties which are typical for the ambipolar organic semiconductors. Furthermore, the growth of p-conjugation determines the strong visible light absorption of the studied systems in a great contrast to the initial lack of color of the tetraoxa[8]circulene compound. The synthesis of these new organic p-conjugated materials is an important task because of their potential practical applications in optoelectronic devices

Aromaticity of the doubly charged [8]circulenes

Magnetically induced current densities and current pathways have been calculated for a series of fully annelated dicationic and dianionic tetraphenylenes, which are also named [8]circulenes. The gauge including magnetically induced current (GIMIC) method has been employed for calculating the current density susceptibilities. The aromatic character and current pathways are deduced from the calculated current density susceptibilities showing that the neutral [8]circulenes have two concentric pathways with aromatic and antiaromatic character, respectively. The inner octatetraene core (the hub) is found to sustain a paratropic (antiaromatic) ring current, whereas the ring current along the outer part of the macrocycle (the rim) is diatropic (aromatic). The neutral [8]circulenes can be considered nonaromatic, because the sum of the ring-current strengths of the hub and the rim almost vanishes. The aromatic character of the doubly charged [8]circulenes is completely different: the dianionic [8]circulenes and the OC-, CH-, CH2-, SiH-, GeH-, SiH2-, and GeH2-containing dicationic species sustain net diatropic ring currents i.e., they are aromatic, whereas the O-, S-, Se-, NH-, PH- and AsH-containing dicationic [8]circulenes are strongly antiaromatic. The present study also shows that GIMIC calculations on the [8]circulenes provide more accurate information about the aromatic character than that obtained using local indices such as nuclear-independent chemical shifts (NICSs) and H-1 NMR chemical shifts.Peer reviewe

Опыт использования фактографической базы данных «Календарь знаменательных дат» САБ ИРБИС64 в Муниципальной информационной библиотечной системе Томска

The technology of designing routine for IRBIS64 LAS based on web-technology and enabling users to access Community Dates Calendar is examined. The experience of using this database in Tomsk Information Library System libraries is discussed. The database search options, including standard and advanced search, dictionary search, are discussed, the database promotion on the Internet is discussed, too.Рассмотрена технология создания подпрограммы для системы автоматизации библиотек ИРБИС64, функционирующей по веб-технологии и предоставляющей пользователю возможность работы с базой данных «Календарь знаменательных дат». Описан опыт использования этой БД в корпоративной деятельности библиотек Муниципальной информационной библиотечной системы Томска, все поисковые возможности БД, в том числе стандартный поиск, расширенный, по словарю, а также продвижение БД в интернете

Повышение удобства использования интерфейса Web-ИРБИС

Main vectors of improving friendliness of using search interface of digital and full-text catalogs at Siberian State Medical University Research Medical Library are discussed. Main tasks and solutions to increase attractiveness of the bibliographic sources for users are defined. The design technology for medical researchers’ personal pages with computerized publications list-building with IRBIS and technologies of their linking to digital and full-text catalogs are introduced.Представлены основные направления работы по повышению удобства использования поискового интерфейса электронных и полнотекстовых каталогов научно-медицинской библиотеки Сибирского государственного медицинского университета. Определены основные задачи и предложены их решения для повышения привлекательности использования библиографических ресурсов в обслуживании пользователей библиотеки. Освещена технология создания персональных страниц учёных-медиков с автоматическим построением списка публикаций на основе Системы автоматизации библиотек ИРБИС и технологии связи с электронными и полнотекстовыми каталогами научно-медицинской библиотеки СибГМУ

Temperature effects in low-frequency Raman spectra of corticosteroid hormones

Experimental Raman spectra of the corticosteroid hormones corticosterone and desoxycorticosterone are recorded at different temperatures (in the range of 30–310 K) in the region of low-frequency (15–120 cm−1) vibrations using a solid-state laser at 532.1 nm. The intramolecular vibrations of both hormones are interpreted on the basis of Raman spectra calculated by the B3LYP/6-31G(d) density functional theory method. The intermolecular bonds in tetramers of hormones are studied with the help of the topological theory of Bader using data of X-ray structural analysis for crystalline samples of hormones. The total energy of intermolecular interactions in the tetramer of desoxycorticosterone (−49.1 kJ/mol) is higher than in the tetramer of corticosterone (−36.9 kJ/mol). A strong intramolecular hydrogen bond O21-H⋯O=C20 with an energy of −42.4 kJ/mol was revealed in the corticosterone molecule, which is absent in the desoxycorticosterone molecule. This fact makes the Raman spectra of both hormones somewhat different. It is shown that the low-frequency lines in the Raman spectra are associated with skeletal vibrations of molecules and bending vibrations of the substituent at the C17 atom. The calculated Raman spectrum of the desoxycorticosterone dimer allows one to explain the splitting and shift of some lines and to interpret new strong lines observed in the spectra at low temperatures, which are caused by the intermolecular interaction and mixing of normal vibrations in a crystal cell. On the whole the calculated frequencies are in a good agreement with the experimental results

Dianthracenylazatrioxa[8]circulene: synthesis, characterization and application in OLEDs

A soluble, green-blue fluorescent, pi-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. The presence of sliding pi-stacked columns in the single crystal of dianthracenylazatrioxa[8]circulene is found to cause a very high electron-hopping rate, thus making this material a promising n-type organic semiconductor with an electron mobility predicted to be around 2.26 cm(2) V-1 s(-1). The best organic light-emitting diode (OLED) device based on the dianthracenylazatrioxa[8]circulene fluorescent emitter has a brightness of around 16 000 Cd m(-2) and an external quantum efficiency of 3.3 %. Quantum dot-based OLEDs were fabricated by using dianthracenylazatrioxa[8]circulene as a host matrix material.Peer reviewe

Автоматизация документооборота средствами САБ ИРБИС64

The experience of using IRBIS64 functionality for designing a database and developing technology of regulatory documents storage and update at the Research Medical Library of Siberian State Medical University is examined. The preparatory steps are described; the so-called archival flow of quality management documents is analyzed. The operating stages for special module intended specifically for the institutional current document flow are revealed.Представлен пример использования возможностей Системы автоматизации библиотек ИРБИС64 по организации базы данных и созданию технологии работы для хранения и актуализации нормативных документов Научно-медицинской библиотеки Сибирского государственного медицинского университета. Изложена подготовительная работа; рассмотрен так называемый архивный поток документов системы менеджмента качества. Показаны этапы работы специального модуля, созданного для документов оперативного потока организации

Психическое здоровье детей-инвалидов: превентивный аспект

The aim is to identify the priority directions for preventing mental disorders in disabled children following a comprehensive analysis of clinical, social, psychological, ethnic and cultural characteristics over 2009– 2017. Materials and methods. 2,204 people were included in the study: disabled children, students of remedial schools aged 7–18 years old (n = 834); parents of disabled children (n = 772); teachers working in various educational facilities (n = 217); respondents of the survey identifying people’s attitude towards children with disabilities (schoolchildren, students, adults, n = 381). Clinical, psychological and statistical methods were used in the study. To identify depression and anxiety in children, Children’s Depression Inventory (CDI), Childhood Myositis Assessment Scale (CMAS), PedsQL inventory, survey on coping strategies (E. Heim) and adapted questionnaires for suicidal risk and alexithymia were used. For adult participants, the Quality of Life Scale, Hamilton Anxiety Rating Scale, Hospital Anxiety and Depression Scale (HADS), and a questionnaire identifying the attitude towards children with disabilities were applied.Results. A high prevalence of mental disorders in children with disabilities (62.7–95.2%) was identified, and the levels of anxiety, suicidal risk, alexithymia were determined. Children’s families were characterized by impaired structure (50%), parenting styles resulting in pathologies (71.5%), low income level (60%), low qualifications of parents and unemployment (13%), alcohol abuse (17.6%), victimized attitudes and low satisfaction with the psychological criteria of quality of life, combined with low level of anxiety. For teachers, the levels of anxiety and depression and signs of burnout were revealed, and the features of their interaction with disabled children in the educational process were described. The attitude of different social groups to children with disabilities was studied. The methodological conditions for carrying out research and organizing medical and psychological care were formulated.Conclusion. Prevention of mental disorders in disabled children includes identification of early signs of anxiety, depression, suicidal risk and assessment of the quality of life and work. This is ensured by a reasonable choice of research methods, psychosocial rehabilitation with involvement of beloved people, and increase in the tolerance level towards children with disabilities in the society. Цель – комплексный анализ данных (клинических, социально-психологических и этнокультурных характеристик) психического здоровья детей-инвалидов, полученных за период 2009–2017 гг., для определения приоритетных направлений превенции.Материалы и методы. В исследовании приняли участие 2 204 человека, в том числе дети-инвалиды, учащиеся коррекционных школ 7–18 лет (n = 834); родители детей-инвалидов (n = 772); педагоги, работающие в различных системах образования (n = 217); участники опроса по выявлению отношения к детям-инвалидам (школьники, студенты, взрослые лица, n = 381). Применялись клинический, психологический, статистический методы исследования. Использовались шкалы на выявление у детей депрессии (CDI), тревожности (CMAS), опросники PedsQL, копинг-стратегий (E. Heim) и адаптированные опросники суицидального риска и алекситимии. Для родителей использовались опросники качества жизни, шкалы тревоги Гамильтона, HADS, в группах учащихся, студентов и взрослых – опросник на выявление отношения к детям-инвалидам.Результаты. Выявлена высокая распространенность психических расстройств у детей-инвалидов (62,7–95,2%), определены уровни тревоги, суицидального риска, алекситимии. Семьи детей характеризовались нарушенной структурой (50%), патологическими типами воспитания (71,5%), низким материальным уровнем (60%), снижением профессионального уровня родителей и безработицей (13%), наличием проблем с употреблением алкоголя (17,6%), рентными установками и низкой удовлетворенностью психологическими критериями качества жизни в сочетании с низким уровнем тревоги. У педагогов определены уровни тревоги и депрессии, признаки синдрома эмоционального выгорания, описаны особенности их взаимодействия с детьми в рамках учебного процесса. Изучено отношение разных социальных групп к детям с дефектом. Сформулированы методологические условия проведения исследований и организации медико-психологической помощи.Заключение. Направления превенции психических нарушений у детей-инвалидов включают выявление ранних признаков тревоги, депрессии, суицидального риска, оценку качества жизни и функционирования. Это обеспечивается адекватным подбором и разработкой методик исследований, психосоциальным характером реабилитации с привлечением значимых лиц, повышением в обществе терпимого отношения к «особым» детям

Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family

The electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally. Both compounds demonstrate a specific bifacial aromaticity, which is unusual for hetero[8]circulenes; the inner eight-membered core sustains an expected strong paratropic magnetically-induced ring current, while the outer perimeter contains saturated Si(Et)2 and Ge(Et)2 moieties which break the conjugation between the thiophene rings. The overall magnetically-induced ring current for both studied circulenes is close to zero because of the strong local diatropic currents in each thiophene ring that compensate the paratropic counterpart. The electronic absorption and emission spectra of tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene demonstrate a clear visible vibronic progression. The 0–0 band is the most active one in the absorption spectra, while in the fluorescence spectra the 0–1 band composed of several normal vibrations is more intense compared with the 0–0 band in excellent agreement with experiment. Accounting for spin–orbit coupling effects, an analysis of the photophysical constants for the two compounds demonstrates: (1) a clear manifestation of the internal heavy atom effect on the inter-system crossing efficiency; (2) one to two order domination of non-radiative rates over the fluorescence rate; and (3) that the S1–S0 internal conversion is extremely slow and can not compete with the fluorescence, while the S1–Tn inter-system crossing is a main deactivation channel of the S1 excited state. These results provide new insight into the electronic structure and photophysics of tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene as novel standalone representatives of hetero[8]circulenes – tetraannelated derivatives of tetrathienylene.Peer reviewe