Why 1,2‑quinone derivatives are more stable than their 2,3‑analogues?

In this work, we have studied the relative stability of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a closed-shell singlet ground state. In all cases, 1,2-quinones are more stable than their 2,3-counterparts. We analyzed the reasons for the higher stability of the 1,2-isomers through energy decomposition analysis in the framework of Kohn–Sham molecular orbital theory. The results showed that we have to trace the origin of 1,2-quinones’ enhanced stability to the more efficient bonding in the π-electron system due to more favorable overlap between the SOMOπ of the ·C4n−2H2n–CH·· and ··CH–CO–CO· fragments in the 1,2-arrangement. Furthermore, whereas 1,2-quinones present a constant trend with their elongation for all analyzed properties (geometric, energetic, and electronic), 2,3-quinone derivatives present a substantial breaking in monotonicity.European Union in the framework of European Social Fund through the Warsaw University of Technology Development Programme. O.A. S., H. S. and T.M. K

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

In this study the recently developed electron density of delocalized bonds (EDDB) is used to define a new measure of aromaticity in molecular rings. The relationships between bond-length alternation, electron delocalization and diatropicity of the induced ring current are investigated for a test set of representative molecular rings by means of correlation and principal component analyses involving the most popular aromaticity descriptors based on structural, electronic, and magnetic criteria. Additionally, a qualitative comparison is made between EDDB and the magnetically induced ring-current density maps from the ipsocentric approach for a series of linear acenes. Special emphasis is given to the comparative study of the description of cyclic delocalization of electrons in a wide range of organic aromatics in terms of the kekulean multicenter index KMCI and the newly proposed EDDBk indexThe research was supported in part by the Faculty of Chemistry at Jagiellonian University (grant K/DSC/001469, DS), Foundation for Polish Science (FNP START 2015, stipend 103.2015, DS), National Science Centre, Poland (NCN SONATA, grant 2015/17/ D/ST4/00558, DS) as well as the PL-Grid Infrastructure of the Academic Computer Centre CYFRONET with the calculations performed on the cluster platform ‘‘Prometheus’’. MS thanks for the support of the Ministerio de Economa y Competitividad of Spain (Project CTQ2014-54306-P), Generalitat de Catalunya (project number 2014SGR931, Xarxa de Refere`ncia en Qumica Teo`rica i Computacional, and ICREA Academia prize), and European Fund for Regional Development (FEDER grant UNGI10-4E-801

Halogen-bonded haloamine trimers – modelling the X₃ synthon

The X3 synthon displays weak cooperativity in comparison with halogen–halogen bonded tetramers.</p

The relationship between pro-ecological behavior, self-image and self-compassion

W dzisiejszych czasach, życie w niepewności to dla wielu codzienność. Jedną z przyczyn poczucia niepokoju może być kryzys klimatyczny, który dotyczy nas wszystkich i jest obecnie niesamowicie palącym i trudnym do rozwiązania problemem. Z tego powodu postanowiłam zająć się nim tutaj z perspektywy psychologicznej. Praca miała na celu zgłębienie powiązań między zachowaniami proekologicznymi a obrazem siebie i współczuciem wobec siebie. W związku z tym, przeprowadzono badanie kwestionariuszowe, które miało wyłonić uczestników do dalszej części badania. 10 osób z najniższymi i najwyższymi wynikami zostało podzielonych na dwie grupy. Następnie zostały przeprowadzone wywiady odnoszące się do postaw badanych wobec siebie, ich obrazów siebie i poziomu współczucia wobec siebie. Ostatnim etapem była analiza wywiadów. Według niej, najbardziej widoczną różnicą między obiema grupami był poziom skupienia na sobie i uważność na sposób w jaki siebie traktują. Dalsze badania w tym temacie mogą okazać się pomocne w zrozumieniu motywacji innych ludzi i usprawnieniu edukacji dotyczącej kryzysu ekologicznego.These days, living in fear is a routine for many people. One of the causes of anxiety may be climate crisis, which refers to all of us and is extremely hard to prevent. That is why I chose to take on this issue from the psychological perspective. This work was supposed to check if there are any connections between proecological behaviours, self image and self compassion. That's why the first part of the study was a questionnaire, which was supposed to select 10 people. The subjects were grouped in two groups: one with the highest results and the other with the lowest results. After that, the interviews about their self image and self compassion levels were conducted and analised. The results indicate that the two groups are different in two ways: thinking more about others or themselves and in the levels of self compassion. The research in this topic may change our views on thinking about people's motivation to act environmentally or in changing the education style about climate crisis

An alcohol and nicotine addiction of an elderly person - a case study

Wstęp: Proces starzenia się społeczeństwa sprawia, że problemy zdrowotne osób starszych stają się coraz bardziej aktualne i wymagają większego zainteresowania ze strony personelu medycznego. Jednym z problemów należących do tej grupy jest zjawisko uzależnienia od alkoholu współwystępujące z paleniem tytoniu. Alkoholizm i nikotynizm powodują niebezpieczne powikłania dla zdrowia, a nawet życia człowieka. Osoby starsze ze względu na zmiany zachodzące w funkcjonowaniu organizmu związane z procesem starzenia się mogą reagować ze zwiększoną wrażliwością na wszystkie negatywne następstwa nałogów.Cel pracy: Celem pracy jest rozpoznanie problemów zdrowotnych osoby starszej uzależnionej od alkoholu i nikotyny.Materiały i metody: W pracy wykorzystano metodę instrumentalnego studium przypadku. Na podstawie wywiadu, badania fizykalnego, przeprowadzonych testów oraz przeglądu dokumentacji medycznej dokonano analizy stanu zdrowia oraz historii nałogu osoby starszej uzależnionej od nikotyny i alkoholu.Wyniki: Badana osoba cierpi na wiele chorób i problemów zdrowotnych spowodowanych negatywnym wpływem uzależnień. W niniejszym rozdziale przedstawiono problemy pielęgnacyjne oraz proces pielęgnowania badanego pacjenta.Wnioski: Działanie alkoholu i nikotyny jest przyczyną wielu chorób u osoby starszej oraz powoduje istotne dolegliwości zdrowotne wymagające opracowania i zastosowania adekwatnych interwencji pielęgniarskich.Introduction: The process of aging of a society results that the health problems of the elderly are becoming more prominent and require greater interest from the medical staff. One of those problems is the phenomenon of alcohol dependence comorbid with smoking. Alcoholism and nicotine abuse cause dangerous complications for health and even life. The elderly due to the changes occurring in the functioning of their bodies, associated with aging, may react with an increased sensitivity towards every negative consequence of addictions. Aim: The aim of this work is to diagnose the health issues of the older person, who is addicted to alcohol and nicotine. Materials and methods: The method of instrumental case study has been used in this work. Based on the interview, physical examination, conducted tests and a review of medical records, analysis of the health status and the history of older person addiction to alcohol and nicotine was established.Results: The examined man suffers from many diseases and health problems caused by a negative influence of substance abuse. In this chapter care issues and the nursing process of the examined patient were presented. In this chapter care issues and the nursing process of the examined patient are presented. Conclusions: Effects of alcohol and nicotine abuse are the substantial causes of many diseases when it comes to elderly people, causing significant health ailments which require the development and application of appropriate nursing interventions

Cooperativity effect in noncovalent interactions of selected molecular complexes stabilised by hydrogen and halogen bonds

Among various so-called weak interactions, a halogen bond [8 and references therein] is currently probably one of more explored by researchers. This is due to the fact that it has several properties in common with the hydrogen bonding, and thus, similarly as already well characterised H-bond, it may have a crucial role in different physical, chemical, and biological processes. This bond is formed due to stabilising interactions between a region of positive charge located on a surface of the halogen atom and the other atomic center possessing the electron charge surplus (e.g. a lone pair) [8]. The region of positive charge appears on the halogen atom surface due to deformation of its electron cloud resulting in its ellipsoidal shape with the short axis opposite the covalent bond and the long axis in the perpendicular direction [11]. This results in a particular distribution of local charges on the atomic surface, as shown in Figure 1. As a consequence the halogen atom may exhibit a dual character, acting as either electron charge donor or acceptor, depending on the type of interaction and the direction of the appearing interactomic contact. A good example of such situation is shown in Figure 2. Thus, one may consider the situation when two interactions are formed simultaneously and the halogen atom acts as an electron charge donor and acceptor at the same time. For such situation the synergism of both interactions may strengthen complexation. In order to analyze that case, various representative complexes were investigated [13, 17, 18, 20, 21] by means of many-body interaction approach [5, 6]. In general, it appears that as distinct to hydrogen bond [2–4], the synergism is rather weak, with some exceptions for iodine atom due to stronger halogen bonds formed by that atomic centre [13, 17, 18]. In the case of halo-amine tetramers [21] the additional stabilising effect derived from back bonding of π type was found – for the first time for a halogen bond