investigation of non-bonded interaction between c10h8 and b12n12 nano ring: nbo and nmr studies
نویسندگان
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.
منابع مشابه
Investigation of non-bonded interaction between C10H8 and B12N12 nano ring: NBO and NMR studies
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...
متن کاملInvestigation of non-bonded interaction between C10H8 and B12N12 nano ring: NBO and NMR studies
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...
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To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...
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چکیده ندارد.
dft study of phenanthrene adsorption on a bn nano-ring
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عنوان ژورنال:
international journal of bio-inorganic hybrid nanomaterialsجلد ۴، شماره ۴، صفحات ۲۱۵-۲۲۳
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