Investigation of non-bonded interaction between C10H8 and B12N12 nano ring: NBO and NMR studies

International Journal of Bio-Inorganic Hybrid Nanomaterials

مقاله 4، دوره 4، شماره 4، دی 2015، صفحه 215-223   

نوع مقاله: Research Paper

چکیده

To determine the non-bonded interaction energies between Naphthalene and B12N12 Nano ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g* basis set optimized. Also reactivity and stability of Naphthalene alone and in the presence B12N12 Nano ring checked. Then calculated the NBO, NMR, FREQ, NICS and muliken charge of Naphthalene atoms alone and in the presence B12N12 done. The results of any order to reduce the reactivity and increase stability of Naphthalene in the presence B12N12 Nano ring tells. The Gaussian quantum chemistry package is used for all calculations.

کلیدواژه‌ها

ab initio؛ DFT؛ Nano ring؛ Naphthalene -B12N12؛ NBO؛ NICS؛ NMR