Photoelectron imaging results are presented for I(-)[middle dot]X cluster anions (X = CO(2), C(4)H(5)N [pyrrole], (CH(3))(2)CO, CH(3)NO(2)). The available detachment channels are labeled according to the neutral iodine atom states produced (channel I ≡ (2)P(3/2) and channel II ≡ (2)P(1/2)). At photon energies in the vicinity of the channel II threshold these data are compared to previously reported results for I(-)[middle dot]X (X = CH(3)CN, CH(3)Cl, CH(3)Br, and H(2)O). In particular, these results show a strong connection between the dipole moment of the solvent molecule and the behavior of the channel I photoelectron angular distributions in this region, which is consistent with an electronic autodetachment process. The evolution of the channel II:channel I branching ratios in this excitation regime supports this contention.
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http://dx.doi.org/10.1063/1.3694244 | DOI Listing |
J Phys Chem B
January 2025
Institut für Physik, Universität Augsburg, 86159 Augsburg, Germany.
The alignment of permanent dipole moments and the resulting spontaneous orientation polarization (SOP) are commonly observed in evaporated neat films of polar organic molecules and lead to a so-called giant surface potential. In the case of mixed films, often enhanced molecular orientation is observed, i.e.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Universidade de São Paulo, Instituto de Química, Departamento de Química Fundamental, São Paulo, Brazil.
Seventeen electronic states of the dication VH were characterized by the SA-CASSCF/icMRCI methodology using very extended basis sets; 11 were described for the first time. Potential energy curves were constructed and the associated spectroscopic parameters evaluated. Triplet and quintet states correlating with the V + H channel are thermodynamic stable.
View Article and Find Full Text PDFBMC Chem
January 2025
Department of Biochemistry, Faculty of Pharmacy, Adıyaman University, Adıyaman, 02000, Türkiye.
This study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety "Sarı Ulak", along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg, Germany.
The cooperative dynamics and hydration of D-mannitol and yo-inositol in aqueous solution at 25 °C were investigated by broad-band dielectric relaxation spectroscopy (DRS) for solute concentrations < 0.9M. The recorded spectra, covering the frequency range 0.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Liaoning Key Laboratory of Manufacturing System and Logistics Optimization, Shenyang 110819, China.
Artificial intelligence technology has introduced a new research paradigm into the fields of quantum chemistry and materials science, leading to numerous studies that utilize machine learning methods to predict molecular properties. We contend that an exemplary deep learning model should not only achieve high-precision predictions of molecular properties but also incorporate guidance from physical mechanisms. Here, we propose a framework for predicting molecular properties based on data-driven electron density images, referred to as D3-ImgNet.
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