Non-covalent interactions with aromatic rings pervade modern chemical research. The strength and orientation of these interactions can be tuned and controlled through substituent effects. Computational studies of model complexes have provided a detailed understanding of the origin and nature of these substituent effects, and pinpointed flaws in entrenched models of these interactions in the literature. Here, we provide a brief review of efforts over the last decade to unravel the origin of substituent effects in π-stacking, XH/π, and ion/π interactions through detailed computational studies. We highlight recent progress that has been made, while also uncovering areas where future studies are warranted.
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http://dx.doi.org/10.1002/cphc.201100542 | DOI Listing |
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
School of Basic Medical Sciences, Guizhou Medical University, Guiyang 550025, PR China. Electronic address:
Non-alcoholic fatty liver disease (NAFLD) is a disease closely associated with metabolic abnormalities. Lipid droplets (LDs) serve as organelles that store intracellular neutral lipids and maintain cellular energy homeostasis. Their abnormalities can cause metabolic disorders and disease, which is also one of the distinctive characteristics of NAFLD patients.
View Article and Find Full Text PDFChem Asian J
January 2025
Kanagawa University, Department of Chemistry, JAPAN.
Thermoelectric properties of undoped crystals of dibenzo[g,p]chrysene (DBC), deuterated DBC (DBC-d16), and 2,10-dimethyl-DBC (DBC-Me2) have been studied to obtain some insights into the relationship between the structural parameters of materials and the giant Seebeck effect. X-ray crystallography showed one-dimensional columnar packing with the interlayer distances (d) for DBC-d16, DBC, and DBC-Me2 were 3.78 Å, 3.
View Article and Find Full Text PDFSci Rep
January 2025
Institute of Chemistry, University of Miskolc, Miskolc-Egyetemváros, Miskolc, 3515, Hungary.
Aromatic π-complexes play a significant role in various chemical and biological systems, significantly influencing their physico-chemical and spectroscopic properties. The identification of new compounds capable of π-complex formation is therefore of great interest. The paper investigates the fluorescent properties of 1,5-diisocyanonaphthalene (1,5-DIN) in different aromatic solvents, demonstrating its potential for distinguishing between aromatics based on emission spectra.
View Article and Find Full Text PDFArch Toxicol
January 2025
School of Chemistry and Chemical Engineering, Guangxi University, Nanning, Guangxi, 530004, People's Republic of China.
Over the past decade, fentanyl-type new psychoactive substances (F-NPS) have emerged as the most representative synthetic opioids in third-generation drugs. These substances are characterized by their "low" fatal dose and parent drug levels in biological matrices, "fast" rates of derivatization and metabolism, and "many" derivatization sites and analogs. The low levels of parent fentanyl NPS in biological matrices complicate their detection, necessitating the use of characteristic metabolites as biomarkers for forensic analysis.
View Article and Find Full Text PDFLangmuir
January 2025
Department of Chemistry, Faculty of Science, Ilam University, P.O. Box 69315516, Ilam, Iran.
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