Synthesis and structural characterization of the first stable cycloheptatrienyl metal complexes bearing a CF3 moiety. DFT investigations of structures, energetics, NBO charges, and frontier MOs of W-CF3 and Mo-CF3 with η7-C7H7 and η5-C5H5

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

“…The molecular system as a whole experience a higher degree of conjugation due to the bigger magnitude of the stabilization energy, E2. Hence, the dispersion of electrons between occupied Lewi's and empty non‐Lewis's type natural bond orbitals can serve to stabilize the contact between the donor and acceptor [67] . The electron density seen within the conjugated systems of conjugated single and double bonds provides convincing evidence of enhanced delocalization within the molecular system.…”

“…Hence, the dispersion of electrons between occupied Lewi's and empty non-Lewis's type natural bond orbitals can serve to stabilize the contact between the donor and acceptor. [67] The electron density seen within the conjugated systems of conjugated single and double bonds provides convincing evidence of enhanced delocalization within the molecular system. According to the data obtained from the NBO analysis, it is observed that the overall Lewis structure of the examined compound accounts for 97.7429 % of the composition.…”