We demonstrated the time-resolved dynamics of laser action from the conductive oligomer (CO) 1,4-Bis(9-ethyl-3-carbazo-vinylene)-9,9-dihexyl-fluorene (BECV-DHF). Absorption and fluorescence spectra were studied for BECV-DHF in different solvents under a wide range of concentrations. The Fourier-transform infrared spectroscopy (FTIR) spectrum was measured using simulation and experiments. The Ultraviolet-Visible (UV-VIS) spectra of the BECV-DHF were simulated in two different solutions. This CO formed a dimer and had two vibration bands in nonpolar solvents, partially dissolved in polar protic solvents, and created an H-type aggregate in polar aprotic solvents. BECV-DHF produced amplified spontaneous emission (ASE) at 464 nm in many solvents. The high efficiency of ASE is due to the waveguiding and self-assembly nature of the oligomer, which is very rare for optically pumped systems. However, BECV-DHF did not produce ASE in polar protic solvents. BECV-DHF produced ASE in both longitudinal and transverse pumping, and the full-width half maximum (FWHM) was 4 nm and 8 nm respectively for different solvents, such as toluene and acetone. The CO had a very low threshold pump energy (~0.5 mJ). The ASE efficiency was approximately 20%. The time-resolved spectroscopy (TRS) studies showed a temporal Gaussian-shaped ASE output from this CO. BECV-DHF shows remarkably high stability compare to the conjugated polymer (CP) PFO-co-pX.

Background/Objectives: RNA polymerase (NS5B), serves as a crucial target for pharmaceutical interventions aimed at combating the hepatitis C virus (HCV), which poses significant health challenges worldwide. The present research endeavors to explore and implement a variety of advanced molecular modeling techniques that aim to create and identify innovative and highly effective inhibitors that specifically target the RNA polymerase enzyme. Methods: In this study, a QSAR investigation was carried out on a set of thirty-eight isothiazole derivatives targeting NS5B inhibition and thus hepatitis C virus (HCV) treatment. The research methodology made use of various statistical techniques including multiple linear regression (MLR) and artificial neural networks (ANNs) to develop satisfactory models in terms of internal and external validation parameters, indicating their reliability in predicting the activity of new inhibitors. Accordingly, a series of potent NS5B inhibitors is designed, and their inhibitory potential is confirmed through molecular docking simulations. Results: These simulations showed that the interactions between these inhibitors and the active site 221 binding pocket of the NS5B protein are hydrophobic and hydrogen bond interactions, as well as carbon–hydrogen bonds and electrostatic interactions. Additionally, these newly formulated compounds displayed favorable ADMET characteristics, with molecular dynamics investigations revealing a stable energetic state and dynamic equilibrium. Conclusions: Our work highlights the importance of NS5B inhibition for the treatment of HCV.

Using a well-established ab initio methodology to generate the potential energy surface of the MgO–He interacting system and a quantum close-coupling treatment of nuclear motion, we give the rotational (de-)excitation cross-sections and the collision rate coefficients for the first 16 rotational levels of the MgO molecule and He for temperatures ranging from 10 up to 300 K. A clear propensity rule in favour of Δj = 1 rotational transitions is observed. These data are compared with previous works on astrophysical oxygen-bearing diatomic species. This work should be useful for the eventual detection of the key metal-oxide MgO molecule in the circumstellar and interstellar media with current and future high-resolution telescopes.

We present a theoretical investigation of neutral and ionic C7 molecules. Since carbon chains present isomerism and the number of possible structures increases fast with the number of carbon atoms, a B3LYP/aug-cc-pVTZ search of stationary points has been achieved. For C7, we found twelve minimal structures. Among these forms, eleven C7 isomers are located into the lowest singlet hyper potential energy surface. The most stable form of C7 is linear and possesses a 1Σg+ symmetry species. For C7−, we characterized fifteen stable forms, where twelve are of doublet spin-multiplicity. The global minimum of C7− is a 2Πg doubly degenerate Renner-Teller structure. For C7+ cation, we found eleven doublet and three quartet isomers with a 7-atom cycle, C7+ (X2A1) ground state. For the most stable forms, explicitly correlated (R)CCSD(T)-F12 calculations have been performed for the determination of equilibrium geometries and for the spectroscopic characterization of C7, C7−, and C7+, providing accurate rotational constants and harmonic frequencies. Vertical excitation energies to the lowest electronic states have been computed at the CASSCF/MRCI/aug-cc-pVTZ level. Thirty five electronic states of C7, suitable of being involved in reactive processes, lie below 7 eV. Fourteen metastable electronic states of C7− have been found below 3.5 eV. For linear-C7, we compute the electron affinity and the ionization energy to be 3.38 eV and 10.42 eV, respectively.