Nitrile IR intensities characterize electric fields and hydrogen bonding in protic, aprotic, and protein environments

Nitriles are widely used as vibrational probes; however, the interpretation of their IR frequencies is complicated by hydrogen bonding (H-bonding) in protic environments. We report a new vibrational Stark effect (VSE) that correlates the electric field projected on the nitrile bond to the transition dipole moment and, by extension, the nitrile peak area or integrated intensity. This linear VSE applies to both H-bonding and non-H-bonding interactions. It can therefore be generally applied to determine electric fields in all environments. Additionally, it allows for semi-empirical extraction of the H-bonding contribution to the blueshift of the nitrile frequency. Nitriles were incorporated at H-bonding and non-H-bonding protein sites using amber suppression, and each nitrile variant was structurally characterized at high resolution. We exploited the combined information now available from variations in frequency and integrated intensity and demonstrate that nitriles are a generally useful probe for electric fields.

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

AbstractFive new asymmetric NFA-based polymer solar cells i.e., N1-N5 are designed by doing modification in terminal groups of the acceptor part of experimentally synthesized reference molecule with (4,4,9,9-tetramethyl-4,9 dihydroselenopheno [2’,3’:5,6]-s-indaceno [1,2-b] thiophene) core. Frontier molecular orbital analysis is used to study their photovoltaic and optoelectronic properties. It confirmed the electrons' transportation from the donor to the acceptor part. It stated that all molecules have a lower bandgap than R and N2 has the lowest bandgap of 2.01 eV. The molecular orbital potential analysis confirmed the electron-withdrawing properties of the terminal groups. Optical properties studies evaluated maximum absorption with transition energies. All newly designed molecules N1-N5 show higher λmax values than R i.e., in the range of 680-740 nm with N2 having the highest λmax of 735 nm and lowest transition energy of 1.69 eV. Dipole moment studies showed that N3 has a maximum dipole moment of 7-40 D with all others having comparable values. TDM plots confirmed the electron shifting from donor to acceptor region. Reorganization energy analysis showed that N1 and N3 have the lowest reorganization energy values thus giving the highest electron mobilities. Voc calculated results of all molecules N1-N5 have lower values than R when coupled with PTB7-Th donor polymer. Charge transport analysis of N2 and PTB7-Th coupled molecule confirmed the acceptor type nature of our designed molecules.

Exploring novel fluorine rich fuberidazole derivatives as hypoxic cancer inhibitors: design, synthesis, pharmacokinetics, molecular docking and DFT evaluations

Sixteen fuberidazole derivatives as potential new anticancer bioreductive prodrugs are prepared and characterized. The in vitro anticancer potential is examined to explore their cytotoxic properties employing apoptosis, DNA damage, and proliferation tests on chosen hypoxic cancer cells. Overall, eight substances (Compound 5a, 5c, 5d, 5e, 5g, 5h, 5i, and 5m) showed good cytotoxic properties. The potential of compounds is also examined through in silico studies (against human serum albumin), including chem-informatics to understand the structure-activity relationship (SAR), pharmacochemical strength, and the mode of interactions responsible for their action. The DFT calculations revealed that only 5b compound showed the lowest ΔET (2.29 eV) while 5i showed relatively highest βtot (69.89 x 10-31 esu), highest αave (3.18 x 10-23 esu), and dipole moment (6.49 Debye). This study presents a novel class of fuberidazole derivatives with selectivity toward hypoxic cancer cells.

Electric dipole moment of light nuclei in chiral effective field theory

CP-violating interactions at quark level generate CP-violating nuclear interactions and currents, which could be revealed by looking at the presence of a permanent nuclear electric dipole moment. Within the framework of chiral effective field theory, we discuss the derivation of the CP-violating nuclear potential up to next-to-next-to leading order (N2LO) and the preliminary results for the charge operator up to next-to leading order (NLO). Moreover, we introduce some renormalization argument which indicates that we need to promote the short-distance operator to the leading order (LO) in order to reabsorb the divergences generated by the one pion exchange. Finally, we present some selected numerical results for the electric dipole moments of 2H, 3He and 3H discussing the systematic errors introduced by the truncation of the chiral expansion.

Моделирование источника ультрахолодных нейтронов на реакторе ПИК

The paper presents the simulation of a complex of reserch with ultracold neutrons at the reactor PIK (Gatchina, Russia). The complex is being built on the basis of a high-intensity source of ultracold neutrons at the channel GEK-4. A Monte Carlo model has been developed, which includes a source, a neutron guide system and an experimental setup for search for the electric dipole moment of a neutron, taking into account their real location in the main hall of the reactor. Using the developed computer model the density of ultracold neutrons in the setup was obtained, which is 200 ^-3. It is 50 times higher than at the source at the Institut Laue-Langevin (Grenoble, France). This density will allow to achieve a sensitivity of measurements in the experiment of 1·10^-27 е·cm/year.

Передача крутящего момента проводящей частице с использованием силы Лоренца

In the paper the concept of conductive particle rotation in DC electric field with including the Lorentz force providing generation of electric dipole moment of the particle is for the first time discussed. Some models of the torque transfer to spherical and cylindrical particles based on of the Hall effect at usual geometry and with additional electric field application and also in the case of implementation of the photoelectromagnetic effect are presented.

Modulating intramolecular electron and proton transfer kinetics for promoting carbon dioxide conversion

A novel pentagon-heptagon paired azulene group which possesses large dipole moment is immobilized to porphyrin. The as–prepared azulene iron porphyrin exhibits narrower bandgap and higher electrocatalytic CO2 reduction activity than...

Dipole Moment and Pressure Dependent Interlayer Excitons in MoSSe/WSSe Heterostructures

The broken mirror symmetry of the two-dimensional (2D) Janus material brings novel quantum properties and various application prospects. Particularly, when stacking into heterostructure, its intrinsic dipole moments and large band...