The crystal and molecular structures of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine have been determined by X-ray diffraction and quantum chemical DFT calculations. The crystal is monoclinic, space group Cc (No. 9) with Z=4 with the unit cell parameters: a=12.083(7), b=12.881(6), c=8.134(3) Å and β=97.09(5)°. The azo-bridge appears in the trans conformation in which C2-N2-N2'-C1' torsion angle takes a value -178.6(3)°, whereas the dihedral angle between the planes of the phenyl and pyridine rings is 3.5(2)°. The IR and Raman spectra measured in the temperature range 80-350K and quantum chemical calculations with the use of B3LYP/6-311G(2d,2p) approach confirmed the trans configuration of the azo-bridge as the most stable energetically and allowed determination of the energy other virtual structures. The observed effects were used in the discussion of vibrational dynamics of the studied compound. The energy gap between cis and trans conformers equals to 1.054eV (0.03873 Hartree). The electron absorption and emission spectra have been measured and analyzed on the basis of DFT calculations. The life time of the excited state is 12μs and the Stokes shift is close to 5470cm.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.saa.2017.10.053 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Synergistic Enhancement of Ferroptosis via Mitochondrial Accumulation and Photodynamic-Controlled Release of an Organogold(I) Cluster Prodrug.
J Am Chem Soc
January 2025
Key Laboratory of Bioorganic Phosphorus Chemistry and Chemical Biology (Ministry of Education), Department of Chemistry, Tsinghua University, Beijing 100084, P. R. China.
Effective delivery and controlled release of metallo-prodrugs with sustained activation and rapid response feed the needs of precise medicine in metal chemotherapeutics. However, gold-based anticancer drugs often suffer from detoxification binding and extracellular transfer by sulfur-containing peptides. To address this challenge, we integrate a thiol-activated prodrug strategy of newly prepared hypercoordinated carbon-centered gold(I) clusters (HCGCs) with their photosensitization character to augment the mitochondrial release of Au(I) in tumors.
View Article and Find Full Text PDFElf autoencoder for unsupervised exploration of flat-band materials using electronic band structure fingerprints.
Commun Phys
January 2025
Department of Physics and Astronomy, the University of Manchester, Manchester, UK.
Two-dimensional materials with flat electronic bands are promising for realising exotic quantum phenomena such as unconventional superconductivity and nontrivial topology. However, exploring their vast chemical space is a significant challenge. Here we introduce elf, an unsupervised convolutional autoencoder that encodes electronic band structure images into fingerprint vectors, enabling the autonomous clustering of materials by electronic properties beyond traditional chemical paradigms.
View Article and Find Full Text PDFStudy on the Brill transition of polyamide 6 with different crystal forms using low- and high-frequency Raman spectroscopy.
RSC Adv
January 2025
Graduate School of Human Development and Environment, Kobe University 3-11, Tsurukabuto, Nada-ku Kobe Hyogo 657-0011 Japan
Polyamide 6 (PA6) in its α and γ-forms was studied from 30 to 220 °C using Raman spectroscopy in the low- and high-wavenumber regions. Quantum chemical calculations were employed to assist with band assignments. In the low-wavenumber region, a peak at approximately 100 cm, attributable to a mixed mode of methylene lateral motion and amide group stretching, was observed.
View Article and Find Full Text PDFTheory of photosynthetic membrane influence on B800-B850 energy transfer in the LH2 complex.
Biophys J
January 2025
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom. Electronic address:
Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction centre proteins where charge separation occurs. In photosynthetic purple bacteria, these complexes are embedded within the cell membrane, with lipid composition affecting complex clustering, thereby impacting inter-complex energy transfer. However, the impact of the lipid bilayer on intra-complex excitation dynamics is less understood.
View Article and Find Full Text PDFThe reaction mechanisms of ethylene oxide and propylene oxide with food Simulants: Based on experiments and computational analysis.
Food Res Int
February 2025
College of Food Science and Technology, Shanghai Ocean University, Shanghai 201306, China; Engineering Research Center of Food Thermal-Processing Technology, Shanghai Ocean University, Shanghai 201306, China. Electronic address:
Ethylene oxide (EO) and propylene oxide (PO) are widely used as sterilizing agents in the food industry. However, their residues in food packaging can migrate into food and react with it, affecting the accuracy of residue detection in food. This study aims to explore the reaction mechanisms between EO and PO and aqueous food simulants using both experimental and computational methods.
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!