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Recently, the upper bounds on the static time-reversal (T) and spatial parity (P)-violating electron electric dipole moment (eEDM) and dimensionless constant, characterizing the strength of the T , P -violating scalar–pseudoscalar nucleus–electron interaction, have been updated in the JILA experiment using the HfF+ cations. We considered two other sources of the T , P -violation in HfF+–axion-like-particle (ALP)-mediated scalar–pseudoscalar electron–electron and nucleus–electron interactions. To estimate the magnitude of effects, induced by such interactions in HfF+ we have developed and applied a method which implies the direct use of the ab initio relativistic coupled cluster theory to calculate molecular parameters that characterize the interactions. Using these parameters, we showed that an order of magnitude updated laboratory constraints on the ALP-mediated electron–electron and nucleus–electron interactions can be derived from the experimental data on T , P -violating effects in HfF+ for a wide range of ALP masses. [ABSTRACT FROM AUTHOR]

The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl) -3-phenylprop-2-en-1-one compound, by using density functional theory at B3LYP method with 6-311G** basis set. The oxygen atoms and π-system revealed a high chemical reactivity for the title compound as electron donor spots and active sites for an electrophilic attack. Quantum chemical parameters such as hardness (η), softness (S), electronegativity (χ), and electrophilicity (ω) were yielded as descriptors for the molecule's chemical behavior. The optimized molecular structure was obtained, and the experimental data were matched with geometrical analysis values describing the molecule's stable structure. The computed FT-IR and Raman vibrational frequencies were in good agreement with those observed experimentally. In a molecular docking study, the inhibitory potential of the studied molecule was evaluated against the penicillin-binding proteins of Staphylococcus aureus bacteria. The carbonyl group in the molecule was shown to play a significant role in antibacterial activity, four bonds were formed by the carbonyl group with the key protein of the bacteria (three favorable hydrogen bonds plus one van der Waals bond) out of six interactions. The strong antibacterial activity was also indicated by the calculated high binding energy (−7.40 kcal/mol). [ABSTRACT FROM AUTHOR]