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

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

The mathematical simulation of the temperature fields of building envelopes under permanent frozen soil conditions

The physical-mathematical model of the thermal state of the aired technical underground taking into account the air exchange and design features of construction under permanent frozen soil conditions has been suggested. The computational scheme of the temperature fields prediction of building envelopes of projected buildings and soil under and nearby buildings has been developed. The numerical simulation of the temperature fields of building envelopes changes was conducted during a year. The results of the numerical simulation showed that the heat coming from the technical undergrounds and through the walls does not influence the temperature field of the soil neither under a building nor at a distance from it

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