Abstract

AbstractThe molecular orbitals obtained from conventional quantum chemistry calculations, are expressed in terms of symmetrized valence bond functions of fragment, and a direct picture of chemical bonding can be drawn easily. This method is utilized, together with extended Huckel calculations, to interpret the bonding properties of a centipede‐like chain structure for novel laser‐producing boranes B3k+pH−5k+p+3 which is constructed from the repeated unit B3H5 halted to each other by three B—H—B bonds.

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