a density functional approach toward structural features and properties of c20 and its complexes with c2x4, c2x2 (x = h, f, cl, br) for synthesis application

نویسندگان

reza ghiasi

farideh hadi

amir hossien hakimyuon

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A Density Functional Approach toward Structural Features and Properties of C20 and its Complexes with C2X4, C2X2 (X = H, F, Cl, Br) for Synthesis Application

The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...

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عنوان ژورنال:
quarterly journal of applied chemical research

ناشر: islamic azad university, karaj branch

ISSN 2008-3815

دوره 8

شماره 1 2014

کلمات کلیدی

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