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This research investigates molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, adiabatic electron affinity, atomisation energy, and ionisation potential of some identified diatomic molecules in interstellar/circumstellar medium. A theoretical understanding of the molecular properties of the investigated molecules is obtained using the popular B3LYP hybrid density functional with four basis sets: 6-311++G(2df,2pd), 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ. The computed data conform very well with available experimental and theoretical results. The accuracy of the B3LYP functional on the studied molecular systems are ±0.006 Å for the bond length, ±0.044 D for the dipole moment, ±0.854 GHz for the rotational constant, ±59 cm-1 for the harmonic frequency, ±2.03 kcal/mol for the electron affinity, ±4.74 kcal/mol for atomisation energy, and ±3.19 kcal/mol for ionisation potential. [ABSTRACT FROM AUTHOR]

A dinuclear ruthenium bipyridyl complex with 1,10-diaza-18-crown-6 bridging ligand was synthesized and characterized. Its photophysical and electrochemical properties were also studied. DFT computations were performed to complement the experimental investigations. Analysis of the results indicates that the path in which charges move from one metal center to the other is significant for effective electronic coupling. However, the electronic coupling between the two ruthenium centers is embedded by the azacrown barrier bridging ligand, compared to the smooth electronic transfer reported for a related dye involving an azo bridging ligand. A dinuclear ruthenium bipyridyl complex with 1,10-diaza-18-crown-6 bridging ligand was synthesized and characterized. Its photophysical and electrochemical properties were also studied. DFT computations were performed to complement the experimental investigations. Analysis of the results indicates that the path in which charges move from one metal center to the other is significant for effective electronic coupling. However, electron transfer between the two ruthenium centers is hindered by the azacrown bridging ligand, compared to the smooth electronic transfer reported for a related dye involving an azo bridging ligand. [ABSTRACT FROM AUTHOR]