TY - JOUR
T1 - The inorganic analogues of carbo-benzene
AU - Jalife, Said
AU - Audiffred, Martha
AU - Islas, Rafael
AU - Escalante, Sigfrido
AU - Pan, Sudip
AU - Chattaraj, Pratim K.
AU - Merino, Gabriel
N1 - Funding Information:
The authors gratefully thank Conacyt (Grants INFRA-2012-01-188147 ). Moshinsky Foundation supported the work in Mérida. The CGSTIC (Xiuhcóatl) at Cinvestav is gratefully acknowledged for generous allocation of computational resources. SE thanks DGAPA-UNAM (PASPA) for financial support for a sabbatical leave. RI also acknowledges to Fondecyt for the postdoctoral fellowship via the Project No. 3140439. PKC would like to thank DST, New Delhi for the J. C. Bose National Fellowship. SP thanks CSIR, New Delhi for his fellowship.
PY - 2014/8/28
Y1 - 2014/8/28
N2 - Inspired by carbo-benzene, we have analyzed in silico the stability of carbo-borazine (C12B3N3H6) and the iminobora-mer of borazine (B9N9H6). Both systems may be regarded as the inorganic analogues of carbo-benzene, being B9N9H6 the perfect case. Unlike aromatic carbo-benzene, C12B3N3H6 and B 9N9H6 can be classified as almost nonaromatic systems as indicated by the computed induced magnetic field. All these systems undergo dimerization very readily; therefore, they cannot be synthesized as such. However, akin to substituted carbo-benzene, the substitution of the hydrogen atom of C12B3N3H6 and B9N9H6 by other groups could stabilize them.
AB - Inspired by carbo-benzene, we have analyzed in silico the stability of carbo-borazine (C12B3N3H6) and the iminobora-mer of borazine (B9N9H6). Both systems may be regarded as the inorganic analogues of carbo-benzene, being B9N9H6 the perfect case. Unlike aromatic carbo-benzene, C12B3N3H6 and B 9N9H6 can be classified as almost nonaromatic systems as indicated by the computed induced magnetic field. All these systems undergo dimerization very readily; therefore, they cannot be synthesized as such. However, akin to substituted carbo-benzene, the substitution of the hydrogen atom of C12B3N3H6 and B9N9H6 by other groups could stabilize them.
UR - http://www.scopus.com/inward/record.url?scp=84905396940&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.07.038
DO - 10.1016/j.cplett.2014.07.038
M3 - Article
AN - SCOPUS:84905396940
SN - 0009-2614
VL - 610-611
SP - 209
EP - 212
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -