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Abstract

Semi Empirical Study Of The Stability And Aromaticity Of Heterofullerences C26BNX2 [X=H, Cl And F]

Author(s): O.A.Odunola, B.Semire

We present the relationships between the degree of global aromaticity and stability in both hydrogenated and halogenated derivatives of C26BNX2(X=H, F and Cl). Semi empirical molecular orbital calculations (PM3) have been carried out on the isomers to investigate their stabilities. The equilibrium geometrical structures, heats of formation, HOMO-LUMO energy band gap and selected bond lengths of the isomers are presented. The order of increasing stability is fluorinated >chlorinated>hydrogenated derivatives. System(9) which correspond to numbering at 15,16 position presents higher global aromaticity than C26BN as the most stable isomer except in C26BNCl2 in which system(5) with a numbering of 7,24 is most stable. The HOMO-LUMO energy gaps of the substituted heterofullerenes are all larger than that of C26BN(except system(6) and system(7)in C26BNCl2 which present smaller. This means that the electron in C26BN is easier to excite from the HOMO to the LUMO than in C26BNX2. The trend in heats of formation does not precisely coincide with the trend in HOMO-LUMO band gap energy and global aromaticity.


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