The spectral and structural changes, caused by the conversion of the 3-hydroxybenzaldehyde molecule into the corresponding oxyanion have been studied by IR spectra, and MP2 and DFT force field calculations. The conversion causes a 13 cm(-1) decrease in the frequency of the carbonyl stretching band nu(Cz=O), a 1.3-fold increase in its integrated intensity, strong intensity increases (2.1-5.3-fold) of the aromatic skeletal nu8 and nu19 as well as formyl nu(CH) bands. According to the calculations the oxyanionic charge is delocalized over aldehyde group (0.37 e-), phenylene ring (0.12 e-) and oxyanionic center (0.52 e-). The conversion into the oxyanion leads to geometry changes in the whole species, but it remains planar.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/s1386-1425(02)00331-1 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Drug Development.
Alzheimers Dement
December 2024
Chitkara College of Pharmacy, Chitkara University, Rajpura, Punjab, India.
Background: The present study recapitulates the potency of the novel synthesized piperazine-benzoquinone derivative as a lead molecule selectively targeting AChE along with the antioxidative potential for the management of cognitive decline in Alzheimer's disease.
Method: Novel piperazine-benzoquinone derivative was synthesized implementing appropriate synthetic procedures and was characterized by various spectral and elemental techniques. The purity of this synthetic analogue was ascertained by TLC, melting point determination and elemental analyses.
Photocurrent Generation by Plant Light-Harvesting Complexes is Enhanced by Lipid-Linked Chromophores in a Self-Assembled Lipid Membrane.
J Phys Chem B
January 2025
Department of Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555, Japan.
The light-harvesting pigment-protein complex II (LHCII) from plants can be used as a component for biohybrid photovoltaic devices, acting as a photosensitizer to increase the photocurrent generated when devices are illuminated with sunlight. LHCII is effective at photon absorption in the red and blue regions of the visible spectrum, however, it has low absorption in the green region (550-650 nm). Previous studies have shown that synthetic chromophores can be used to fill this spectral gap and transfer additional energy to LHCII, but it was uncertain whether this would translate into an improved performance for photovoltaics.
View Article and Find Full Text PDFHeterotypic Seeding Generates Mixed Amyloid Polymorphs.
Small Sci
September 2024
Department of Chemistry and Biochemistry, The University of Alabama, 1007E Shelby Hall, Tuscaloosa, AL 35487, USA.
Aggregation of the amyloid β (Aβ) peptide into fibrils represents one of the major biochemical pathways underlying the development of Alzheimer's disease (AD). Extensive studies have been carried out to understand the role of fibrillar seeds on the overall kinetics of amyloid aggregation. However, the precise effect of seeds that are structurally or sequentially different from Aβ on the structure of the resulting amyloid aggregates is yet to be fully understood.
View Article and Find Full Text PDFActivation of HO by ThO Experimental and Computational Studies.
J Phys Chem A
January 2025
Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States.
A synergetic study that utilized anion photoelectron spectroscopy and high-level ab initio calculations has explored the activation of HO molecules by ThO molecular anions. Both experiment and theory found conclusive evidence for said activation. In the experiments, this appeared as a tell-tale directional shift in the spectral profile of the anionic complex that ruled out physisorption, i.
View Article and Find Full Text PDFMulticolored Bifacial Perovskite Solar Cells through Top Electrode Engineering.
ACS Appl Mater Interfaces
January 2025
Department of Microelectronic Science and Engineering, Ningbo University, Ningbo 315000, China.
Power generation and architectural beauty are equally important for designing efficient and esthetically appealing bifacial perovskite solar cells (PSCs). In this work, efficient and multicolored p-i-n-structured PSCs are achieved by taking advantage of a dielectric/metal/dielectric (DMD)-type (MoO/Ni/Ag/MoO) transparent counter electrode. The MoO/Ni underlayer effectively promotes the formation of a continuous and conductive ultrathin Ag transparent film, especially the 1 nm Ni seed layer adjusts the interface energy level between perovskite/MoO and Ag, resulting in Ohmic contact of the electrode to promote charge extraction and collection.
View Article and Find Full Text PDFWant 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!