On the basis of first-principles calculations, we demonstrate the potential application of silicene as a highly sensitive molecule sensor for NH3, NO, and NO2 molecules. NH3, NO and NO2 molecules chemically adsorb on silicene via strong chemical bonds. With distinct charge transfer from silicene to molecules, silicene and chemisorbed molecules form charge-transfer complexes. The adsorption ener...

Mixed-valence (partial charge transfer state) and segregated stacking are the key factors for constructing organic metals. Here, we discuss the ionicity phase diagrams for a variety of charge transfer systems to provide a strategy for the development of functional organic materials (Mott insulator, semiconductor, superconductor, metal, complex isomer, neutral-ionic system, etc.).

Molecular complexes of paraquat (PQ) with a few drug intermediates in alkaline medium, viz. 2,4,6-trimethylphenol, 4-benzyloxyphenol, 2-cyanophenol, 4-cyanophenol and a few drugs, viz. diclofenac sodium, salmeterol, omeprazole, esomeprazole and pantoprazole in methanol have been studied spectrophotometrically. All the complexes exhibit one charge transfer band each in the region where neither o...

Previous work on intact thylakoid membranes showed that transient formation of a zeaxanthin radical cation was correlated with regulation of photosynthetic light-harvesting via energy-dependent quenching. A molecular mechanism for such quenching was proposed to involve charge transfer within a chlorophyll-zeaxanthin heterodimer. Using near infrared (880-1100 nm) transient absorption spectroscop...

The study of charge transfer (CT) complexes of chloranil with drugs (Naproxen, Nerolin, Methyl anthranilate, Isoxsuprine and Nylidrin) showed that there is a significant interaction between the acceptor and donors as evidenced by colour changes and absorption spectra. From the position of CT bands, the ionization potentials (IPs) of donors were evaluated using appropriate equations. The donor’s...

Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing mo...

The synthesis, characterization and quantum-chemical investigations of two new Co(II) complexesderived from fluorescent benzimidazoles have been reported. Two new fluorescentheterocyclic ligands were synthesized from the reduction of imidazo[4',5':3,4]benzo[1,2-c]isoxazole derivatives, and characterized by elemental analyses, IR, mass, and NMR spectra. Coordination of the bidentate ligands ...

six new complexes of the type trans-[lco((do)(doh)pn)l'] where (do)(doh)pn= n2, n2'-propanediolbis (2,3-butanedione 2-imine 3-oxime), l-cl¯ and l'=mono-anaion of phenylcyanamide (pcyd), 2,5-dichlorophenylcyanamide (2,5-cl2 pcyd), 2,4-dimethyl pehylcyanamide (2,4-me2 pcyd) and l=l'=pcyd, 2,5-cl2 pcyd, 2,4-me2 pcyd, have been synthesized and characterized by elemental analysis, spectroscopy and c...