Crystal Structure, Hirshfeld Surface Analysis and Computational Studies of Two Benzo [b][1, 4] Diazepine Derivatives
- Odame, Felix, Madanhire, T, Hosten, Eric C, Lobb, Kevin A
- Authors: Odame, Felix , Madanhire, T , Hosten, Eric C , Lobb, Kevin A
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/452689 , vital:75162 , xlink:href="https://doi.org/10.1134/S0022476623120041"
- Description: The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.
- Full Text:
- Date Issued: 2023
- Authors: Odame, Felix , Madanhire, T , Hosten, Eric C , Lobb, Kevin A
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/452689 , vital:75162 , xlink:href="https://doi.org/10.1134/S0022476623120041"
- Description: The DFT computational studies, crystal structures and Hirshfeld surface analysis of (E)-4-(2-chlorostyryl)-2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepine (1) and (E)-4-(2-(2,2-dimethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)vinyl)phenol (2) have been presented. The compounds crystallized in the monoclinic space group P21/c with 4 molecules in their unit cells each. The experimental and computed bond lengths and bond angles deviated from each other to some extent but also showed good agreement with each other in some cases. Hirshfeld surface analysis of the compounds provided further information about the structural properties of the compounds.
- Full Text:
- Date Issued: 2023
History matters: Societal acceptance of deep-sea mining and incipient conflicts in Papua New Guinea
- van Putten, Ingrid, Aswani, Shankar, Boonstra, W.J, De la Cruz-Modino, R, Das, Jewel, Glaser, Marion, Heck, Nadine, Narayan, Siddharth, Paytan, Adina, Selim, Samiya, Vave, Ron
- Authors: van Putten, Ingrid , Aswani, Shankar , Boonstra, W.J , De la Cruz-Modino, R , Das, Jewel , Glaser, Marion , Heck, Nadine , Narayan, Siddharth , Paytan, Adina , Selim, Samiya , Vave, Ron
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/391453 , vital:68653 , xlink:href="https://doi.org/10.1007/s40152-023-00318-0"
- Description: New marine industries that develop and grow in response to the changing demand for their products have the potential to exert pressure on fragile marine environments. These emerging industries can benefit local communities but equally can have negative environmental and socio-cultural impacts. The development of new and emerging industries, like deep seabed mining (DSM), requires the acceptance and involvement of local communities. Yet, the history of marine exploitation is imbued with conflicts between industries and local communities. This paper presents a DSM case study in Papua New Guinea (PNG) to stimulate debate around the potential for conflict in the pursuit of resource extraction from the deep sea and the social and environmental harm that these extractions can cause. We do so by first presenting a timeline of local and extra-local events and enabling conditions that form the development background for the DSM Solwara 1 project in PNG. We then undertake a media narrative analysis to consider the contribution of aspects of social acceptability to this highly complex and multi-scale conflict. We find that the lack of (or a decrease in) social acceptability contributed to the conflict situation and ultimately the demise of the Solwara 1 project. Extra-locally, the initial development was positively framed around solutions for decarbonisation using new technology. Over time, actions by international NGOs, financial issues related to foreign companies, and asymmetry in the power balance between the Pacific Island nation and global businesses played a role in growing negative perceptions of acceptability. Historical experiences with prior environmental mining disasters, together with sea tenure governance challenges, and a lack of community and stakeholder acceptance also contributed to the demise of the project. Untangling and debating these complex interactions provides context and reasons for the tension between the lack of societal acceptance at a local scale and the perceived need for DSM products in the global North for innovative technologies and decarbonising societies. Better understanding these interactions and tensions can help emerging industries navigate a future blue economy.
- Full Text:
- Date Issued: 2023
- Authors: van Putten, Ingrid , Aswani, Shankar , Boonstra, W.J , De la Cruz-Modino, R , Das, Jewel , Glaser, Marion , Heck, Nadine , Narayan, Siddharth , Paytan, Adina , Selim, Samiya , Vave, Ron
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/391453 , vital:68653 , xlink:href="https://doi.org/10.1007/s40152-023-00318-0"
- Description: New marine industries that develop and grow in response to the changing demand for their products have the potential to exert pressure on fragile marine environments. These emerging industries can benefit local communities but equally can have negative environmental and socio-cultural impacts. The development of new and emerging industries, like deep seabed mining (DSM), requires the acceptance and involvement of local communities. Yet, the history of marine exploitation is imbued with conflicts between industries and local communities. This paper presents a DSM case study in Papua New Guinea (PNG) to stimulate debate around the potential for conflict in the pursuit of resource extraction from the deep sea and the social and environmental harm that these extractions can cause. We do so by first presenting a timeline of local and extra-local events and enabling conditions that form the development background for the DSM Solwara 1 project in PNG. We then undertake a media narrative analysis to consider the contribution of aspects of social acceptability to this highly complex and multi-scale conflict. We find that the lack of (or a decrease in) social acceptability contributed to the conflict situation and ultimately the demise of the Solwara 1 project. Extra-locally, the initial development was positively framed around solutions for decarbonisation using new technology. Over time, actions by international NGOs, financial issues related to foreign companies, and asymmetry in the power balance between the Pacific Island nation and global businesses played a role in growing negative perceptions of acceptability. Historical experiences with prior environmental mining disasters, together with sea tenure governance challenges, and a lack of community and stakeholder acceptance also contributed to the demise of the project. Untangling and debating these complex interactions provides context and reasons for the tension between the lack of societal acceptance at a local scale and the perceived need for DSM products in the global North for innovative technologies and decarbonising societies. Better understanding these interactions and tensions can help emerging industries navigate a future blue economy.
- Full Text:
- Date Issued: 2023
Tragic Optimism: A Psychobiography of Morgan Richard Tsvangirai.
- Harry, Tinashe T, van Niekerk, Roelf
- Authors: Harry, Tinashe T , van Niekerk, Roelf
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , book chapter
- Identifier: http://hdl.handle.net/10962/434439 , vital:73060 , ISBN 978-3-031-28826-5 , https://link.springer.com/chapter/10.1007/978-3-031-28827-2_5
- Description: For many Zimbabweans, Morgan Richard Tsvangirai (1952–2018) became the face of courage and hope during his political career. Tsvangirai was subjected to and witnessed political violence, physical abuse, brutality, emotional humiliation, unlawful detentions, and persecution. He challenged the ruling party in Zimbabwe, and his leadership gave many people hope for the future. In the context of living in a colonial era, poverty, and having to endure the brutality of the Mugabe era, he lived a meaningful life that saw him becoming a Prime Minister of Zimbabwe (2009–2013). This single-case study explores and describes Tsvangirai’s life and interprets it in terms of Frankl’s existential theory. More specifically, Tsvangirai’s life is interpreted from the perspective of Frankl’s three triads, the fundamental, meaning, and tragic triads, as well as the noetic dimension. Tsvangirai was selected through purposive sampling based on his important role in Zimbabwean politics. The primary source of data was biographical and autobiographical publications. The findings indicate that Tsvangirai shifted emphasis within the meaning triad in living a meaningful life and that he was able to use the human capacity of self-distancing/detachment and self-transcendence to find meaning in his life. This chapter sheds light on how individuals make sense of their circumstances and search for meaning and purpose in adverse conditions. It also contributes towards the development of psychobiographical research among non-WEIRD samples.
- Full Text:
- Date Issued: 2023
- Authors: Harry, Tinashe T , van Niekerk, Roelf
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , book chapter
- Identifier: http://hdl.handle.net/10962/434439 , vital:73060 , ISBN 978-3-031-28826-5 , https://link.springer.com/chapter/10.1007/978-3-031-28827-2_5
- Description: For many Zimbabweans, Morgan Richard Tsvangirai (1952–2018) became the face of courage and hope during his political career. Tsvangirai was subjected to and witnessed political violence, physical abuse, brutality, emotional humiliation, unlawful detentions, and persecution. He challenged the ruling party in Zimbabwe, and his leadership gave many people hope for the future. In the context of living in a colonial era, poverty, and having to endure the brutality of the Mugabe era, he lived a meaningful life that saw him becoming a Prime Minister of Zimbabwe (2009–2013). This single-case study explores and describes Tsvangirai’s life and interprets it in terms of Frankl’s existential theory. More specifically, Tsvangirai’s life is interpreted from the perspective of Frankl’s three triads, the fundamental, meaning, and tragic triads, as well as the noetic dimension. Tsvangirai was selected through purposive sampling based on his important role in Zimbabwean politics. The primary source of data was biographical and autobiographical publications. The findings indicate that Tsvangirai shifted emphasis within the meaning triad in living a meaningful life and that he was able to use the human capacity of self-distancing/detachment and self-transcendence to find meaning in his life. This chapter sheds light on how individuals make sense of their circumstances and search for meaning and purpose in adverse conditions. It also contributes towards the development of psychobiographical research among non-WEIRD samples.
- Full Text:
- Date Issued: 2023
Transnational Activities of Women-Focused Civil Society Actors in Southern Africa
- Nedziwe, Cecilia L, Tella, Oluwaseun
- Authors: Nedziwe, Cecilia L , Tella, Oluwaseun
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , book
- Identifier: http://hdl.handle.net/10962/445327 , vital:74376 , ISBN 978-3-031-29536-2 , https://doi.org/10.1007/978-3-031-29537-9
- Description: Since the 1990s, the opening up of democratic spaces has been characterised by growing transnational activities and regionalisation of non-state actors. In Southern Africa, intergovernmental organisations (IGOs) such as the Southern African Development Community (SADC) began to recognise civil society actors and to integrate and prioritise gender and women issues within their policymaking structures. 1 This was assisted by the formulation of norms at a global level which could be diffused to regional and national policies, leading to greater non-state activity in the SADC area. It was achieved through, firstly, the establishment of an eminent group of commissioners in the early 1990s to review the situation of women across the region. Secondly, following the 1995 Beijing International Women’s Conference, a task force was created to draft a Regional Plan of Action to begin to address gendered insecurities across Southern Africa. Finally, the first meeting of the SADC Ministers Responsible for Women and Gender Affairs was convened in 1997 (Made and Morna, 2009: 34).
- Full Text:
- Date Issued: 2023
- Authors: Nedziwe, Cecilia L , Tella, Oluwaseun
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , book
- Identifier: http://hdl.handle.net/10962/445327 , vital:74376 , ISBN 978-3-031-29536-2 , https://doi.org/10.1007/978-3-031-29537-9
- Description: Since the 1990s, the opening up of democratic spaces has been characterised by growing transnational activities and regionalisation of non-state actors. In Southern Africa, intergovernmental organisations (IGOs) such as the Southern African Development Community (SADC) began to recognise civil society actors and to integrate and prioritise gender and women issues within their policymaking structures. 1 This was assisted by the formulation of norms at a global level which could be diffused to regional and national policies, leading to greater non-state activity in the SADC area. It was achieved through, firstly, the establishment of an eminent group of commissioners in the early 1990s to review the situation of women across the region. Secondly, following the 1995 Beijing International Women’s Conference, a task force was created to draft a Regional Plan of Action to begin to address gendered insecurities across Southern Africa. Finally, the first meeting of the SADC Ministers Responsible for Women and Gender Affairs was convened in 1997 (Made and Morna, 2009: 34).
- Full Text:
- Date Issued: 2023
Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion center dot center dot center dot HO, cation center dot center dot center dot O and cation center dot center dot center dot pi interactions in TXA (0) center dot center dot center dot Y+ and TXA (0) center dot center dot center dot Z (-) complexes (Y= Li, Na, K; Z= F, Cl, Br)
- Isamura, Bienfait K, Patouossa, Issofa, Muya, Jules T, Lobb, Kevin A
- Authors: Isamura, Bienfait K , Patouossa, Issofa , Muya, Jules T , Lobb, Kevin A
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/452827 , vital:75173 , xlink:href="https://link.springer.com/content/pdf/10.1007/s11224-022-01965-5.pdf"
- Description: Herein, we report a quantum chemistry investigation of the interaction between µ-truxinic acid, referred to as TXA0 , and Y+ (Y=Li, Na, K) and Z− (Z=F, Cl, Br) ions using M06-2X, B3LYP and 휔 B97XD functionals in conjunction with the 6–31+ +G(d,p), aug-cc-pVDZ(-X2C) and 6–311+ +G (d, p) basis sets. Our computations suggest that Y+ cations can bind to TXA0 through several combinations of cation…O and cation-π interactions, while Z− anions generally establish anion… H–O contacts. Predicted binding energies at the M06-2X/6–311+ +G(d,p) level range between−26.6 and−70.2 kcal/mol for cationic complexes and−20.4 and−62.3 kcal/mol for anionic ones. As such, TXA0 appears as an amphoteric molecule with a slight preference for electrophilic (cation... O) attacks. Furthermore, the most favourable binding site for cations allows for the formation of O…cation…O interactions where the cation is trapped between O37 and O38 atoms of TXA0 . Anions do not behave uniformly towards TXA0 : while the fuoride anion F− induces the deprotonation of TXA0 , Br− and Cl− do not. All of these structural insights are supported by topological calculations in the context of the quantum theory of atoms in molecules (QTAIM). Finally, SAPT0 analyses suggest that TXA0 …Y+ and TXA0 …Z− complexes are mainly stabilized by electrostatic and inductive efects, whose combined contributions account for more than 60 percent of the total interaction energy.
- Full Text:
- Date Issued: 2023
- Authors: Isamura, Bienfait K , Patouossa, Issofa , Muya, Jules T , Lobb, Kevin A
- Date: 2023
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/452827 , vital:75173 , xlink:href="https://link.springer.com/content/pdf/10.1007/s11224-022-01965-5.pdf"
- Description: Herein, we report a quantum chemistry investigation of the interaction between µ-truxinic acid, referred to as TXA0 , and Y+ (Y=Li, Na, K) and Z− (Z=F, Cl, Br) ions using M06-2X, B3LYP and 휔 B97XD functionals in conjunction with the 6–31+ +G(d,p), aug-cc-pVDZ(-X2C) and 6–311+ +G (d, p) basis sets. Our computations suggest that Y+ cations can bind to TXA0 through several combinations of cation…O and cation-π interactions, while Z− anions generally establish anion… H–O contacts. Predicted binding energies at the M06-2X/6–311+ +G(d,p) level range between−26.6 and−70.2 kcal/mol for cationic complexes and−20.4 and−62.3 kcal/mol for anionic ones. As such, TXA0 appears as an amphoteric molecule with a slight preference for electrophilic (cation... O) attacks. Furthermore, the most favourable binding site for cations allows for the formation of O…cation…O interactions where the cation is trapped between O37 and O38 atoms of TXA0 . Anions do not behave uniformly towards TXA0 : while the fuoride anion F− induces the deprotonation of TXA0 , Br− and Cl− do not. All of these structural insights are supported by topological calculations in the context of the quantum theory of atoms in molecules (QTAIM). Finally, SAPT0 analyses suggest that TXA0 …Y+ and TXA0 …Z− complexes are mainly stabilized by electrostatic and inductive efects, whose combined contributions account for more than 60 percent of the total interaction energy.
- Full Text:
- Date Issued: 2023
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