Understanding Supramolecular Interactions Provides Clues for Building Molecules into Minerals and Materials: a Retrosynthetic Analysis of Copper-Based Solids

2010 ◽  
Vol 63 (4) ◽  
pp. 565 ◽  
Author(s):  
Monika Singh ◽  
Jency Thomas ◽  
Arunachalam Ramanan
Keyword(s):  
Crystal Engineering ◽  
Crystal Packing ◽  
Ionic Species ◽  
Supramolecular Interactions ◽  
Molecular Solids ◽  
Mechanistic Approach ◽  
Retrosynthetic Analysis ◽  
First Time ◽  
Covalent Interactions

The influence of non-covalent interactions on the crystal packing of molecules is well documented in the literature. Unlike molecular solids, crystal engineering of non-molecular solids is difficult to interpret as aggregation is complicated by the presence of neutral as well as ionic species and a range of forces operating, from weak hydrogen bonding to strong covalent interactions. In this perspective, we demonstrate for the first time the role of non-bonding interactions in the occurrence of oxide, hydroxide, or chloride linkages in oxides, hydroxychlorides, and chlorides of copper-based minerals and coordination polymers in terms of a mechanistic approach based on supramolecular retrosynthesis. The model proposed here visualizes the crystal nucleus as a supramolecular analogue of a transition state wherein appropriate tectons (chemically reasonable molecules) aggregate through non-bonding forces that can be perceived through well-known supramolecular synthons. The mechanistic approach provides chemical insights into the occurrence of different topologies and solid-state phenomena like polymorphism.

Role of supramolecular interactions in crystal packing of Strandberg-type cluster-based hybrid solids

2020 ◽  
Vol 132 (1) ◽  
Author(s):  
Jisha Joseph ◽  
Cinu Winson ◽  
Bharti Singh ◽  
Jemini Jose ◽  
Jency Thomas
Keyword(s):  
Crystal Packing ◽  
Supramolecular Interactions ◽  
Hybrid Solids

scholarly journals "Organic Fluorine" and its Importance in Crystal Engineering

2014 ◽  
Vol 70 (a1) ◽  
pp. C669-C669
Author(s):  
Angshuman Roy Choudhury ◽  
Gurpreet Kaur ◽  
Maheswararao Karanam ◽  
Sandhya Patel
Keyword(s):  
Crystal Engineering ◽  
Crystal Packing ◽  
Weak Interactions ◽  
Crystal Lattices ◽  
Organic Systems ◽  
Organic Solid ◽  
Group A ◽  
Number Of Publications ◽  
Organic Fluorine

The phrase "Organic fluorine" [1] was introduced by Dunitz and Taylor in 1997 to identify the C–F bonds in organic systems. Different research groups have used the phrase to glorify or deny the influence of C–F bond in crystal lattices. Once Dunitz stated that "Organic Fluorine: Odd Man Out" and Howard et al. questioned the role of "Organic fluorine" in crystal engineering. While some researchers have refuted the role of "organic fluorine" in crystal packing; the others indicated the importance of the interactions involving the same group. A number of publications have shown the importance of "Organic fluorine" in influencing crystal packing. We have been interested in the area of weak interactions in organic solid state chemistry since 1999 [2]; especially interactions involving "Organic fluorine". The study is being conducted following a systematic approach and is still in progress. We have looked at the structures of a number if tetrahydroisoquinoline derivatives, a number of differently substituted imines, phenyleacetanilydes, benzanilides and azobenzenes [3] etc. in order to elucidate the influence of "Organic fluorine" in crystal engineering both in the presence and in the absence of strong hydrogen bonding functional groups present within the molecule. A short summary of our observations will be highlighted in the presentation.

scholarly journals Decoding conformational polymorphism in organic substances

2014 ◽  
Vol 70 (a1) ◽  
pp. C557-C557
Author(s):  
Ahmed Orlando ◽  
Laura Loconte ◽  
Emanuele Ortoleva ◽  
Carlo Gatti ◽  
Leonardo Lo Presti
Keyword(s):  
Molecular Conformation ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
Self Recognition ◽  
Crystallization Conditions ◽  
Polymorphic Forms ◽  
Non Covalent Interactions ◽  
Cohesive Energies ◽  
Covalent Interactions

Different polymorphs have different intensive physical properties and it is still impossible to predict from scratch if a change in the crystallization conditions will result in different crystal structures or not. In this contribution, possible correlations are highlighted among charge density features, molecular conformation and interaction energetics in the two known polymorphic forms of (DTC)[1,2], an isothiazole β-sultamic derivative. A tentative rationale is provided for the relative stability of the two forms on the basis of their different self-recognition patterns. Both polymorphs crystallize in the same P21/n space group and show very different non-covalent networks of weak C-H–X (X = N,O,π) interactions due to the dissimilar conformation of the asymmetric units (ASU). Accurate multi-temperature (100 K ≤ T ≤ 298 K) single-crystal X-Ray diffraction experiments were carried out and the evolution of crystal packing and self-recognition energetics were monitored through periodic quantum-mechanical calculations at fixed geometries. Preliminary results show that dispersive/repulsive and electrostatic non-covalent interactions dominate the crystal packing in both polymorphs. At T=100 K the form A have a tighter packing, as it shows a greater propensity in being involved in H bonds than B (see the Hirshfeld surface fingerprint plots[3] of forms A -left- and B -right- here reported). This reflects in greater density, whereas the estimated DFT cohesive energies of the two forms are similar. DTC has enough molecular flexibility to access various favourable arrangements during the nucleation, as the interconversion between the A and B conformers in the gas phase takes place with a very small activation energy. The possible role of the solvent in favouring either of the two observed conformations is discussed.

scholarly journals The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 799
Author(s):  
Maria V. Kashina ◽  
Daniil M. Ivanov ◽  
Mikhail A. Kinzhalov
Keyword(s):  
Dft Calculations ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Topological Analysis ◽  
Electron Localization ◽  
Halogen Bonds ◽  
Isocyanide Ligands ◽  
1D Chains

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd; X = Cl, Br; M = Pt; X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C halogen bonds (HaBs), C–H···X–C hydrogen bonds (HB), X···M semicoordination, and C···C contacts between the C atoms of aryl isocyanide ligands. The results of DFT calculations and topological analysis indicate that all the above contact types belong to attractive noncovalent interactions. A projection of the electron localization function (ELF) and an inspection of the electron density (ED) and the electrostatic potential (ESP) reveal the amphiphilic nature of X atoms playing the role of HaB donors, HaB and HB acceptors, and a nucleophilic partner in X···M semicoordination.

Psychological Resilience Provides No Independent Protection From Suicidal Risk

Crisis ◽  
2016 ◽  
Vol 37 (2) ◽  
pp. 130-139 ◽  
Author(s):  
Danica W. Y. Liu ◽  
A. Kate Fairweather-Schmidt ◽  
Richard Burns ◽  
Rachel M. Roberts ◽  
Kaarin J. Anstey
Keyword(s):  
Risk Factors ◽  
Well Being ◽  
Current Status ◽  
Psychological Resilience ◽  
Cross Sectional ◽  
Life Project ◽  
Resilience Factors ◽  
First Time

Abstract. Background: Little is known about the role of resilience in the likelihood of suicidal ideation (SI) over time. Aims: We examined the association between resilience and SI in a young-adult cohort over 4 years. Our objectives were to determine whether resilience was associated with SI at follow-up or, conversely, whether SI was associated with lowered resilience at follow-up. Method: Participants were selected from the Personality and Total Health (PATH) Through Life Project from Canberra and Queanbeyan, Australia, aged 28–32 years at the first time point and 32–36 at the second. Multinomial, linear, and binary regression analyses explored the association between resilience and SI over two time points. Models were adjusted for suicidality risk factors. Results: While unadjusted analyses identified associations between resilience and SI, these effects were fully explained by the inclusion of other suicidality risk factors. Conclusion: Despite strong cross-sectional associations, resilience and SI appear to be unrelated in a longitudinal context, once risk/resilience factors are controlled for. As independent indicators of psychological well-being, suicidality and resilience are essential if current status is to be captured. However, the addition of other factors (e.g., support, mastery) makes this association tenuous. Consequently, resilience per se may not be protective of SI.

Synergetic Theory of Document in Evolution of Document Science

2018 ◽  
pp. 1060-1068
Author(s):  
Galina A. Dvoenosova ◽  
Keyword(s):  
Social Role ◽  
Scientific Study ◽  
Self Organization ◽  
Universal Theory ◽  
Social Self ◽  
Social Goal ◽  
The Social ◽  
Synergetic Theory ◽  
First Time

The article assesses synergetic theory of document as a new development in document science. In information society the social role of document grows, as information involves all members of society in the process of documentation. The transformation of document under the influence of modern information technologies increases its interest to representatives of different sciences. Interdisciplinary nature of document as an object of research leads to an ambiguous interpretation of its nature and social role. The article expresses and contends the author's views on this issue. In her opinion, social role of document is incidental to its being a main social tool regulating the life of civilized society. Thus, the study aims to create a scientific theory of document, explaining its nature and social role as a tool of social (goal-oriented) action and social self-organization. Substantiation of this idea is based on application of synergetics (i.e., universal theory of self-organization) to scientific study of document. In the synergetic paradigm, social and historical development is seen as the change of phases of chaos and order, and document is considered a main tool that regulates social relations. Unlike other theories of document, synergetic theory studies document not as a carrier and means of information transfer, but as a unique social phenomenon and universal social tool. For the first time, the study of document steps out of traditional frameworks of office, archive, and library. The document is placed on the scales with society as a global social system with its functional subsystems of politics, economy, culture, and personality. For the first time, the methods of social sciences and modern sociological theories are applied to scientific study of document. This methodology provided a basis for theoretical vindication of nature and social role of document as a tool of social (goal-oriented) action and social self-organization. The study frames a synergetic theory of document with methodological foundations and basic concepts, synergetic model of document, laws of development and effectiveness of document in the social continuum. At the present stage of development of science, it can be considered the highest form of theoretical knowledge of document and its scientific explanatory theory.

Physical Warmth Attenuates Ethnocentric Bias under Mortality Salience: An Embodied Terror Management Perspective

2020 ◽  
Author(s):  
Armand Chatard ◽  
Margaux Renoux ◽  
Jean Monéger ◽  
Leila Selimbegovic
Keyword(s):  
Mortality Salience ◽  
Terror Management ◽  
Negative Consequences ◽  
Defensive Reaction ◽  
Worldview Defense ◽  
Management Perspective ◽  
Physical Warmth ◽  
Alternative Means ◽  
First Time

Research indicates that individuals often deal with mortality salience by affirming beliefs in national or cultural superiority (worldview defense). Because worldview defense may be associated with negative consequences (discrimination), it is important to identify alternative means to deal with death-related thoughts. In line with an embodied terror management perspective, we evaluate for the first time the role of physical warmth in reducing defensive reaction to mortality salience. We predicted that, like social affiliation (social warmth), physical warmth could reduce worldview defense when mortality is salient. In this exploratory (preregistered) study, 202 French participants were primed with death-related thoughts, or an aversive control topic, in a heated room or a non-heated room. The main outcome was worldview defense (ethnocentric bias). We found no main effect of mortality salience on worldview defense. However, physical warmth reduced worldview defense when mortality was salient. Implications for an embodied terror management perspective are discussed.

Relationship between big five personality model and abusive supervision

2019 ◽  
Vol 12 (2) ◽  
Author(s):  
Bibi Tahira ◽  
Naveed Saif ◽  
Muhammad Haroon ◽  
Sadaqat Ali
Keyword(s):  
Big Five ◽  
Abusive Supervision ◽  
State Universities ◽  
Big Five Personality ◽  
Big Five Model ◽  
The Impact ◽  
First Time ◽  
Supervisor Behavior ◽  
Moderating Role

The current study tries to understand the diverse nature of relationship between personality Big Five Model (PBFM) and student's perception of abusive supervision in higher education institutions of Khyber Pakhtoonkhwa Pakistan. Data was collected in dyads i.e. (supervisors were asked to rate their personality attributes while student were asked to rate the supervisor behavior) through adopted construct. For this purpose, data was collected from three government state universities and one Private Sector University. The focus was on MS/M.Phill and PhD student and their supervisors of the mentioned universities. After measuring normality and validity regression analysis was conducted to assess the impact of supervisor personality characteristics that leads to abusive supervision. Findings indicate interestingly that except agreeableness other four attributes of (PBFM) are play their role for abusive supervision. The results are novel in the nature as for the first time Neuroticism, openness to experience, extraversion and conscientiousness are held responsible for the abusive supervision. The study did not explore the demographic characteristics, and moderating role of organizational culture, justice and interpersonal deviances to understand the strength of relationship in more detail way. Keywords: Personality big five model, abusive supervision, HEIs

Smolensk Proper Names in A.T. Tvardovsky’s Poems

2020 ◽  
pp. 54-62
Author(s):  
Inna A. Koroleva ◽  
Keyword(s):  
Proper Names ◽  
Personal Characteristics ◽  
Entire Body ◽  
Literary Works ◽  
Thematic Content ◽  
Home Town ◽  
Birthday Anniversary ◽  
Long Poems ◽  
First Time

This article is dedicated to the 110th birthday anniversary of a great Russian poet, native of Smolensk, one of the founders of the Smolensk Poetic School Aleksandr Tvardovsky (1910–1971). It examines how Smolensk motifs and Tvardovsky’s love for his home town are reflected in his works at the onomastic level. Smolensk-onyms reflected in long poems are analysed here, the focus being on anthroponyms and toponyms naming the characters and indicating the locations associated with Smolensk region. A close connection between the choice of proper names and Tvardovsky’s biography is established. An attempt is made to demonstrate how, using onomastic units introduced by the author into the storyline of his artistic text, the general principles of autobiography and chronotopy are realized, which have been noted earlier in critiques of Tvardovsky’s literary works. The onomastic component of the poems is analysed thoroughly and comprehensively, which helps us to decode the conceptual chain writer – name – text – reader and identify the author’s attitude to the characters and the ideological and thematic content of the works, as well as some of the author’s personal characteristics, tastes and passions. At the onomastic level, the thesis about the role of Smolensk motifs in Tvardovsky’s literary works is once more substantiated. A review is presented of onomastic studies analysing proper names of different categories in Tvardovsky’s poems (mainly conducted by the representatives of the Voronezh Onomastic School and the author of this article). It should be noted that Smolensk proper names in the entire body of Tvardovsky’s poetry are analysed for the first time.

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