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Herein, the separation of a disulfide bond using different nucleophilic agents like tri-methyl phosphine (TMP), tris (2-carboxyethyl) phosphine (TCEP), and N-heterocyclic carbene (NHC) has been investigated. Both TMP and TCEP have demonstrated their ability to break disulfide bonds through the SN2 mechanism. However, it is worth noting that these reactions are endothermic. While searching for a suitable nucleophile, it was observed that the NHC-mediated reaction was exothermic. The natural bond orbital (NBO), principal interacting orbital (PIO) and extended transition state-natural orbitals for chemical valence (ETS-NOCV) studies help understand the electron transfer process between interacting orbitals during the chemical reactions. [ABSTRACT FROM AUTHOR]

Carbene and its analogous silylene and germylene ligated trinuclear gold complexes are well established due to their cationic stability, but the anionic stability of such complexes is still rare. Density functional theory calculations on recently synthesized [Au3{C4H4(SiMe3)4Si}3]− and [Au3{C4H4(SiMe3)4Ge}3]− prove that the Au3 core is electron rich and the calculated vertical detachment energy is close to that of halogens. Further proper ligand manipulation on these complexes makes them remarkably stable anions having electron binding energies higher than 5 eV and behaving like superhalogens. Magnetic response calculations based on the magnetically induced current densities and the induced magnetic field confirm the aromatic nature of these anionic Au3-complexes. A study of the gradient Laplacian of electron density and energy density at the bond critical point and electron localization function gives additional bonding information of these anionic complexes. [ABSTRACT FROM AUTHOR]

The study investigates the reactivity of a cyclic five‐membered intramolecular P/B frustrated Lewis pair towards acrolein through a cycloaddition reaction. Intrinsic reaction coordinate (IRC) calculations suggest the single‐step mechanism. It has been observed that the cycloaddition reaction occurs through a concerted mechanism in both the presence and absence of the catalyst. Analysis of reaction force and reaction electronic flux provides valuable information about the total work required and electronic activity along the IRC. Additionally, natural bonding orbital (NBO) analyses enrich the understanding of the mechanism in terms of the electron transfer process during the chemical reaction. [ABSTRACT FROM AUTHOR]

Processing land seismic data, especially vibroseis data, is often challenging due to complicated near‐surface situations and source‐generated noise. The case study deals with noisy vibroseis data acquired in the Jaisalmer Basin. The near‐surface estimation in this area is difficult due to a possible velocity reversal manifested in the shingled patterns of the first breaks. The near‐surface workflow incorporates a model‐adaptive first break‐picking approach, essentially integrating two problems of first‐break‐picking and model estimation into a single problem. The signal‐conditioning workflow is based on cascaded scaling and single‐channel‐based noise reduction to prevent the removal of weak signals. Horizon‐based migration velocity analysis was used to focus reflectors on the constant velocity‐migrated stacks. This was particularly useful in areas with dubious velocity trends based on semblance panels. The velocity volume has structural consistency, which provides a better time‐migrated image. The workflow also incorporates a targeted post‐stack processing sequence to enhance continuity, sharpen discontinuities and improve the resolution, as notable by comparing the legacy‐processing results of the same dataset. [ABSTRACT FROM AUTHOR]

Imidazolium and its different N‐substituted derivatives are considered in this study to investigate their stability, reactivity, and acidity. Different aliphatic and aromatic ligands have been introduced in imidazolium to see their effect. It has been observed that the acidity of imidazolium systems increases with ligands having higher electron‐withdrawing nature. The studied systems are found to be weak acids, and weak bases can generate the corresponding carbene systems. The stability, reactivity, and aromaticity of all the systems are analyzed by using conceptual density functional theory (CDFT)‐based reactivity descriptors. Nucleus‐independent chemical shift (NICS) values lend additional support for the aromatic behavior of the studied molecules. [ABSTRACT FROM AUTHOR]

Greenhouses are inflated structures with transparent covering that are used to grow crops under controlled climatic conditions. Crops are protected from extreme climate-related events by being enclosed. Furthermore, the greenhouse design ratio impacts the temperature and humidity distribution profile uniformity as well as the greenhouse. As a result, by effectively designing the greenhouse structure, building materials, dimensions, and shapes, the cost of cooling management strategies can be reduced. Structures with changed arch shapes showed to be more effective at reducing greenhouse cooling demands in hot areas. To demonstrate the tropical region's inherent capabilities for generating a proper atmosphere for plant development, the optimal temperature, humidity, light, and PH for greenhouse production of crops were supplied. Greenhouse cooling systems are dominated by local environmental characteristics that have an immediate impact on their indoor climatic conditions. Photovoltaic systems in greenhouses have proven technological capacity in real-world settings in this area. This could increase the energy efficiency of some agrivoltaic greenhouse design options. [ABSTRACT FROM AUTHOR]

Throughout the pandemic, healthcare professionals (HCPs) around the world encountered numerous challenges. This study was conducted in the middle of the pandemic, from June to November 2021, and explored the multiple issues that HCPs faced in Dhaka, Bangladesh. Thirty doctors and nurses, covering a wide range of workplaces and experiences, were interviewed. A qualitative investigation was performed to assess the influence that diverse organizational, familial, social, and religious factors had on their commitment to fulfil their professional duties. Thematic content analysis was performed on the findings. The results emphasize the physical and mental health problems of HCPs, the vital role of organizations in addressing the wellbeing of HCPs, and the necessity of providing training for them, along with workloads and PPE-related problems. It also explores the roles of families, the influence of society, and the impact of religious beliefs on their commitment during the pandemic. [ABSTRACT FROM AUTHOR]