Category: isothiazole. Recently I am researching about COVALENT ORGANIC FRAMEWORKS; ASSISTED HYDROGEN-BOND; ONE-POT SYNTHESIS; N-SALICYLIDENEANILINES; QUASI-AROMATICITY; POLYMORPHISM; SUBSTITUTION; FLUORESCENCE; STABILITY; COMPLEXES, Saw an article supported by the Polish Ministry of Science and Higher EducationMinistry of Science and Higher Education, Poland [N N204 152436]; Warsaw University of Technology; Wroclaw Centre for Networking and Super computing [285]. Published in AMER CHEMICAL SOC in WASHINGTON ,Authors: Durka, K; Gorski, B; Blocki, K; Urban, M; Wozniak, K; Barbasiewicz, M; Lulinski, S. The CAS is 93-02-7. Through research, I have a further understanding and discovery of 2,5-Dimethoxybenzaldehyde
A series of five bis(salicylaldehydes), including four isomeric compounds based on a benzene scaffold and a closely related naphthalene derivative, were investigated in order to elucidate the impact of resonance effects and intramolecular hydrogen bonds (HBs) on the macroscopic properties of these systems. Density functional theory (DFT) computations revealed important differences between isomers on the molecular level, which was reflected in different charge distributions, aromatic C-C bond orders, and aromaticity characters. The consequences of these features were evidenced by the UV-vis absorption spectra: for 1,3-diformyl-4,6-dihydroxybenzene (2), the longest wavelength absorption band is observed at 285 nm, while its isomers 1,4-diformyl-2,5-dihydroxybenzene (1), 1,4-diformyl-2,3-dihydroxybenzene (3), and 1,2-diformyl-3,6-dihydroxybenzene (4) are characterized by absorption in the visible range (379-407 nm). The specificity of 2 results from simultaneous lowering and elevation of HOMO and LUMO energy levels, respectively. We have found that the HOMO/LUMO energy variations follow trends observed in isomeric dihydroxybenzenes (HOMO) and phthalaldehydes (LUMO), and these effects operate separately to some extent. Furthermore, theoretical calculations indicate that the UV-vis spectral properties of bis(salicylaldehydes) are directly transferable to the corresponding bis(salicylaldimines) and their boron complexes. Finally, the influence of structural and molecular stabilization effects was analyzed by means of X-ray structural analysis and periodic DFT computations.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com