Ruthenium tris-bipyridine dyes containing oligophenyleneethynylene (OPE) rigid rod linker groups ([Ru(bpy)3]2+, [Ru(bpy)2bpy-E-Ipa]2+, [Ru(bpy)2bpy-E-Ph-E-Ipa]2+, and [Ru(bpy)2bpy-E-Bco-E-Ipa]2+, where bpy = 2,2'-bipyridine, E = ethynylene, Ph = p-phenylene, Bco = bicyclo[2.2.2]octylene, and Ipa = isophthalic acid) have been investigated using DFT and TD-DFT calculations to elucidate the influe...

The photo-isomerization of o-acetylbenzaldehyde (oABA) in acetonitrile was studied by femto- and nanosecond transient absorption spectroscopy. Spectroscopic signatures are assigned with the aid of TD-DFT, TD-CAM-DFT and DFT-MRCI computations. The isomerization yields a lactone, 3-methylphthalide (3MP), with a quantum yield of 0.3 (30%). As evidenced by femtosecond stimulated Raman spectroscopy ...

Dye sensitized solar cells have achieved more than 12% efficiency[1][2] since 1991 when first metal organicphotosensitizer was made by Gratzel based on ruthenium complex[3].Here we discussed the effect ofextended conjugation absorption spectra of photosensitizers[4]. The designed dye molecules are ondonor- π -acceptor model. dyes named as S1 [naphthalene-pyrrole-butanoic acid] and S2[naphthalen...

We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl(2) () and [Pt(ttpy)phenylacetylide](+) ((+)) to study the stability of these Pt(II) species upon reduction and photoexcitation; we found that while these compounds are stable upon reduction, photoexcitation of the reduced species leads to dissociation of the ligand set.

For ratiometric "naked eye" detection of CN(-), an ESIPT exhibiting benzothiazole receptor (BHI) is designed having one aldehyde group ortho and the other aldehyde para to the OH group respectively. Due to RAHBs, the ortho aldehyde group is highly reactive undergoing nucleophilic cyanide addition selectively, which hampered ESIPT. This is also supported by DFT and TD-DFT calculations.

The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i) calculations on minimum energy conformations using an implicit solvation model in combination with density functional theory (DFT) or time-dependent...