The diastereotopy of the methylene protons at positions 2 and 6 in 1,4-dihydropiridine derivatives with various substituents has been investigated. NMR spectroscopy and quantum chemistry calculations show that the CH···O intramolecular hydrogen bond is one of the factors amplifying the chemical shift differences in the 1H-NMR spectra.
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http://dx.doi.org/10.3390/molecules16098041 | DOI Listing |
Acta Crystallogr C Struct Chem
January 2025
College of Chemistry and Materials Science, Anhui Normal University, Wuhu, Anhui 241000, People's Republic of China.
A new twofold interpenetrated 3D metal-organic framework (MOF), namely, poly[[μ-aqua-diaqua{μ-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate], {[Ba(CHNO)(HO)]·2HO}, (I), has been assembled through a combination of the reaction of 2,2'-[terephthaloylbis(azanediyl)]diacetic acid (TPBA, HL) with barium hydroxide and crystallization at low temperature. In the crystal structure of (I), the nine-coordinated Ba ions are bridged by two μ-aqua ligands and two carboxylate μ-O atoms to form a 1D loop-like Ba-O chain, which, together with the other two coordinated water molecules and μ-carboxylate groups, produces a rod-like secondary building unit (SBU). The resultant 1D polynuclear SBUs are further extended into a 3D MOF via the terephthalamide moiety of the ligand as a spacer.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemical and Biomolecular Engineering, Yonsei University, Seoul, 03722, Republic of Korea.
1,4-Azaborine-based arenes are promising electroluminescent emitters with thermally activated delayed fluorescence (TADF), offering narrow emission spectra and high quantum yields due to a multi-resonance (MR) effect. However, their practical application is constrained by their limited operational stability. This study investigates the degradation mechanism of MR-TADF molecules.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, (A Central University), Sagar, India.
We report a direct application of the molecular tailoring approach-based (MTA-based) method to calculate the individual hydrogen bond (HB) energy in molecular crystal. For this purpose, molecular crystals of nitromalonamide (NMA) and salicylic acid (SA) were taken as test cases. Notably, doing a correlated computation using a large molecular crystal structure is difficult.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Jinan University, State Key Laboratory of Bioactive Molecules and Druggability Assessment, CHINA.
Secupyritines A‒C are unique polycyclic Securinega alkaloids isolated from medicinal plant Flueggea suffruticosa. They feature a distinctive 6/6/6/5/6 fused pentacyclic ring system with a highly strained 2-oxa-6-aza[4.4.
View Article and Find Full Text PDFAnal Bioanal Chem
January 2025
College of Chemistry and Chemical Engineering, Linyi University, Linyi, 276000, China.
A molecular beacon is an oligonucleotide hybridization probe that can report the presence of specific nucleic acids in homogeneous solutions. Using an aptamer has allowed an aptamer-based molecular beacon-aptamer beacon to be developed, which has shown advantages of simplicity, rapidity, and sensitivity in imaging and sensing non-nucleic acid substances. However, due to requirement for a deliberate DNA hairpin structure for the preparation of a molecular beacon, not any given aptamer is suitable for designing an aptamer beacon probe.
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