an iridatropylium cation: investigation of electronic structure

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ali peikari

reza ghiasi

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An Iridatropylium Cation: Investigation of Electronic Structure

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

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Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...

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an ab initio investigation of pyrene electronic structure

polycyclic aromatic hydrocarbons (pahs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. pahs originate from various sources. they are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. thepresent study reports an...

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Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...

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investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

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عنوان ژورنال:
journal of applied chemical research

جلد ۱۰، شماره ۴، صفحات ۵۵-۶۷

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