Ab initio Molecular Orbital Study of Emission Mechanism of 2, 6-Bis(quinolinecarboxy)methylpyridine as Fluorescent Chemosensors for Zinc and Cadmium Ions

Ab initio molecular orbital theory

An ab initio molecular orbital study of SiHz + F2+ SiH2F2

The insertion of SiHs into Fz has been studied with MP2, CCD, CISD and QCISD. For fluorine approaching syn to the silicon lone pair, the complex is 2.5 kcal/mol below reactants and the insertion barrier is 0.5 kcal/mol above reactants at QCISD/63 1 G*; for the anti approach, there is no barrier (only a broad plateau) and insertion proceeds with inversion at silicon. With RQCISD, both pathways g...

Molecular and electronic structure of 1-Naphtol : Ab initio molecular orbital and density functional study

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

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...