Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations

Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4‐(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations

development of different optical methods for determination of glucose using cadmium telluride quantum dots and silver nanoparticles

a simple, rapid and low-cost scanner spectroscopy method for the glucose determination by utilizing glucose oxidase and cdte/tga quantum dots as chromoionophore has been described. the detection was based on the combination of the glucose enzymatic reaction and the quenching effect of h2o2 on the cdte quantum dots (qds) photoluminescence.in this study glucose was determined by utilizing glucose...

Vibrational Spectroscopic, Electronic Structure, Natural Bond Orbital Analysis and Quantum Chemical Investigations of 4-Methoxy-4-Methyl- 2-Pentanone

Vibrational Spectroscopic, Electronic Structure, Natural Bond Orbital Analysis and Quantum Chemical Investigations of 4-Methoxy-4-Methyl2-Pentanone A JAYAPRAKASH*1, V ARJUNAN2 and S MOHAN3 1Department of Physics, Rajiv Gandhi College of Engineering and Technology, Puducherry 607 402, India 2Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India 3De...

Application of azo dye as sensitizer in dye-sensitized solar cells

An azo dye used as photosensitizers in Dye-sensitized solar cells DSSCs. Azo dyes economically superior to organometallic dyes because they are color variation and cheap. The spectrophotometric evaluation of an azo dye in solution and on a TiO2 substrate show that the dye form J-aggregation on the nanostructured TiO2 substrate. Oxidation potential measurements for used azo dyes ensured an energ...

Quantum Chemical Modeling of 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate: Molecular Structure, Spectroscopic (FT-IR, NMR, UV) Investigations, FMO, MEP and NBO Analysis Based on HF and DFT Calculations

In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...