A global minimum and a heap of low-lying isomers with planar tetracoordinate carbon (ptC) are identified in the CAlMgH system by computational quantum chemical investigations. The nature of the chemical bonding in the global minimum ptC isomer is examined using the conceptual quantum chemical tools. The atoms in molecule (AIM) analysis reveals that the global minimum isomer possesses a ptC geometry. Additionally, the adaptive natural density partitioning (AdNDP), electron localization function (ELF), and nucleus-independent chemical shifts (NICS) analysis corroborate the presence of delocalization in the ptC isomer. The delocalization of electron density in the global minimum ptC isomer contributes to attaining structural stability. The results also suggest that the bridging hydrogen plays a crucial role in stabilizing the ptC system. Furthermore, the molecular dynamics study supports the structural stability of the ptC isomer.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d3cp05841g | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Antimicrobial activity of Monascus purpureus-derived red pigments against Salmonella typhimurium, Escherichia coli, and Enterococcus faecalis.
AMB Express
January 2025
Faculty of Basic Sciences, King Salman International University, South Sinai City, 46612, Egypt.
The rise of antimicrobial-resistant microorganisms (AMR) poses a significant global challenge to human health and economic stability. In response, various scientific communities are seeking safe alternatives to antibiotics. This study comprehensively investigates the antibacterial effects of red dye derived from Monascus purpureus against three bacterial pathogens: Salmonella typhimurium ATCC14028, Escherichia coli ATCC8739, and Enterococcus faecalis ATCC25923.
View Article and Find Full Text PDFUnveiling the potential of spirulina algal extract as promising antibacterial and antibiofilm agent against carbapenem-resistant Klebsiella pneumoniae: in vitro and in vivo study.
Microb Cell Fact
January 2025
Pharmaceutical Microbiology Department, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt.
Carbapenem-resistant Klebsiella pneumoniae poses a severe risk to global public health, necessitating the immediate development of novel therapeutic strategies. The current study aimed to investigate the effectiveness of the green algae Arthrospira maxima (commercially known as Spirulina) both in vitro and in vivo against carbapenem-resistant K. pneumoniae.
View Article and Find Full Text PDFAntimicrobial resistance and epidemiological patterns of Streptococcus pyogenes in Türkiye.
J Infect Public Health
December 2024
Department of Medical Microbiology, School of Medicine, Acibadem Mehmet Ali Aydinlar University, Istanbul, Turkey; Department of Medical Biotechnology, Institute of Health Sciences, Acibadem Mehmet Ali Aydinlar University, Istanbul, Turkey. Electronic address:
Background: Drug-resistant Group A beta-hemolytic streptococci remain significant infectious agents globally. This study investigated the major S. pyogenes strains responsible for infections in Türkiye and their susceptibility to beta-lactam and macrolide antibiotics.
View Article and Find Full Text PDFGeographical equity in Ethiopian infant feeding practices: a secondary analysis of a birth cohort study.
BMJ Open
January 2025
Institute of Public Health, College of Medicine and Health Sciences, University of Gondar, Gondar, Ethiopia.
Objectives: To assess the geographical equity in Ethiopian infants' exclusive breastfeeding at 5 months and dietary diversity at 12 months and whether social factors explained the spatial inequities.
Design: Secondary analysis of a birth cohort study.
Setting: Analysis of data from the Ethiopian Performance Monitoring for Action panel study conducted from July 2020 to August 2021 in five regions (ie, Oromia, Amhara, Afar and Southern Nations, Nationalities and Peoples regions and the Addis Ababa City administration).
Basic Science and Pathogenesis.
Alzheimers Dement
December 2024
The Catholic University of Korea, Seoul, Korea, Republic of (South).
Background: Women's elevated risk of Alzheimer's disease (AD) compared to men remains unclear, with gonadal hormones proposed as potential contributors. This study aimed to explore the association between follicle-stimulating hormone (FSH), estradiol (E2), neuropsychological AD stages, and cerebral Aβ deposition.
Methods: A total of 679 subjects were included in the study (N = 198 for cognitively normal (CN), N = 373 for mild cognitive impairment (MCI), and N = 108 for AD dementia groups).
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!