Electronic absorption and fluorescence spectra of 4,5'-diamino[1,1':3',1''-terphenyl]-4',6'-dicarbonitrile (1) were recorded at room temperature in several solvents of different polarity. The results of spectroscopic measurements are analyzed using the theory of solvatochromism, based on a dielectric continuum description of the solvent and the classical Onsager cavity model. The difference in the excited and ground state dipole moments (mu(e)-mu(g)) of the molecule under study was estimated using methods applied by Bayliss, Ooshika, McRae, Lippert, Mataga, Bakhshiev and Kawski. Finally, the influence of polarizability on the determined change of the dipole moment was discussed. Austin model 1 (AM1) semiempirical molecular calculations were carried out to estimate the ground state dipole moment.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1016/j.saa.2009.08.050 | DOI Listing |
Nanoscale Adv
December 2024
Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, State Key Laboratory of Radio Frequency Heterogeneous Integration, College of Physics and Optoelectronic Engineering, Shenzhen University Shenzhen 518060 China
Thin film transistors (TFTs) with InSnZnO (ITZO) and AlO as the semiconductor and dielectric layers, respectively, were investigated, aiming to elevate the device performance. Chemically synthesized CuInS/ZnS core/shell colloidal quantum dots (QDs) were used to passivate the semiconductor/dielectric interface. Compared with the pristine device, the device with the integrated QDs demonstrates remarkably improved electrical performance, including a higher electron mobility and a lower leakage current.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 China. Electronic address:
The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.
View Article and Find Full Text PDFMolecules
December 2024
School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264005, China.
The substituent effect has a significant influence on the optical properties of spectral shape, width, and wavelength, and the intensities of the maximum peaks of emission (EMI) and circularly polarized luminescence (CPL). In this work, we conducted a systematic theoretical study to investigate how substituents alter the optical response in the EMI and CPL spectra of three [7]helicene derivatives at the vibronic level. To incorporate the vibronic effect, a state-of-the-art time-dependent (TD) method was used to achieve the fully converged spectra.
View Article and Find Full Text PDFEnviron Monit Assess
January 2025
Department of Chemistry, Vaal University of Technology, Vanderbijlpark, South Africa.
Due to incessant contamination of the groundwater system near the dumpsite in southwestern Nigeria Basement Complex, this study seeks to evaluate the impact of the Odogbo dumpsite on the local groundwater system by integrating geophysical and geochemical methodologies. Aeromagnetic data covering the study area was acquired, processed, and enhanced to delineate basement features that could potentially be passing plumes to the groundwater system. Concurrently, geoelectric methods using 2-D dipole-dipole imaging and vertical electrical sounding (VES) were utilized to characterize the vulnerability indices of the lithologies underlying the dumpsite.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
State Key Laboratory of Applied Organic Chemistry & College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China.
The cycloaddition of aziridines with unsaturated compounds is a valuable method for synthesizing nitrogen heterocycles. However, this process is predominantly substrate-controlled, posing significant challenges in regulating the regioselectivity of the C-N bond cleavage. In this study, we report a nickel-catalyzed dynamic kinetic activation strategy that enables catalyst-controlled activation of aziridines.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!