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Substituent effect on structure, stability, and aromaticity of novel B n N m C 20–( n + m ) heterofullerenes
Author(s) -
Koohi Maryam,
Soleimani Amiri Somayeh,
Haerizade Bibi Narjes
Publication year - 2017
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3682
Subject(s) - chemistry , heteroatom , aromaticity , substituent , chemical stability , computational chemistry , homo/lumo , crystallography , electronic structure , density functional theory , binding energy , atomic physics , stereochemistry , molecule , ring (chemistry) , organic chemistry , physics
Abstract We are focusing our calculations on the structural stabilities and electronic properties of 26 novel B n N m C 20–( n + m ) heterofullerenes, with n , m = 1 − 5, at B3LYP/6‐311++G** and B3LYP/AUG‐cc‐pVTZ levels of theory. Vibrational frequency calculations on C 20 and its analogues show that except B 2 N 2 C 16 (1) and B 2 N 2 C 16 (2), all other heterofullerenes are true minima. The heats of atomization energies, binding energy, band gaps (Δ E HOMO‐LUMO ), aromaticity, nucleus‐independent chemical shifts, thermodynamic stability, kinetic stability against electronic excitation, binding energy as a stability criterion of different configurations, geometrical parameters, conformational structures, conductivity, charge transfer, and possibility for hydrogen storage of these heterofullerenes strongly depend on their number of heteroatoms, topology, filling patterns, and locations as well as “B‐site and N‐site attachments.” B 5 N 5 C 10 contains 5 alternating boron and nitrogen atoms in the equatorial position. It is predicted to be thermodynamically and kinetically the most stable against electron excites. Thus, it is energetically favorable and its electronic properties as well as stabilities make it perhaps a good candidate for an experimental investigation and testing verification.