### Abstract

Language | English |
---|---|

Pages | 1437-1447 |

Number of pages | 11 |

Journal | Polyhedron |

Volume | 5 |

Issue number | 9 |

DOIs | |

Publication status | Published - 1986 |

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### Keywords

- bond indices
- enthalpies
- molecular-orbital bond index method

### Cite this

*Polyhedron*,

*5*(9), 1437-1447. https://doi.org/10.1016/S0277-5387(00)83505-6

}

*Polyhedron*, vol. 5, no. 9, pp. 1437-1447. https://doi.org/10.1016/S0277-5387(00)83505-6

**Bond indices, enthalpies and relative stabilities of real and hypothetical closo-BnHc−n clusters (n = 5–12; c = 0, 2 or 4) as revealed by the molecular-orbital bond index method.** / Mulvey, Robert; ONEILL, M E ; WADE, K ; SNAITH, R .

Research output: Contribution to journal › Article

TY - JOUR

T1 - Bond indices, enthalpies and relative stabilities of real and hypothetical closo-BnHc−n clusters (n = 5–12; c = 0, 2 or 4) as revealed by the molecular-orbital bond index method

AU - Mulvey, Robert

AU - ONEILL, M E

AU - WADE, K

AU - SNAITH, R

PY - 1986

Y1 - 1986

N2 - Bond indices (I) have been calculated, using the CNDO-based molecular-orbital bond index method, for real and hypothetical closo borane species, BnHc−n (n = 5–12; c = 0, 2 or 4), and used to infer their relative stabilities by means of the bond index (I)bond enthalpy [E (kJ mol−1)] equations E(BB) = 297.9I(BB) and E(BH) = 374.8I(BH). For the species able to tolerate n + 2 skeletal electron pairs (n = 8, 9 or 11) in closed-shell electronic configurations, estimates of the relative stabilities of alternative nido structures for the anions BnH4−n have been made. Detailed assessments of the changes in bond index with electron numbers of particular edge types for BnHc−n species (n = 8, 9 or 11; c = 0, 2 or 4) have been carried out, providing quantitative confirmation of earlier qualitative predictions, and showing that generally for the “normal” closo BnH2−n species addition or removal of an electron pair leads to the same type of polyhedral distortion, because, where the HOMO of BnH2−n is bonding for a particular edge, the LUMO is antibonding.

AB - Bond indices (I) have been calculated, using the CNDO-based molecular-orbital bond index method, for real and hypothetical closo borane species, BnHc−n (n = 5–12; c = 0, 2 or 4), and used to infer their relative stabilities by means of the bond index (I)bond enthalpy [E (kJ mol−1)] equations E(BB) = 297.9I(BB) and E(BH) = 374.8I(BH). For the species able to tolerate n + 2 skeletal electron pairs (n = 8, 9 or 11) in closed-shell electronic configurations, estimates of the relative stabilities of alternative nido structures for the anions BnH4−n have been made. Detailed assessments of the changes in bond index with electron numbers of particular edge types for BnHc−n species (n = 8, 9 or 11; c = 0, 2 or 4) have been carried out, providing quantitative confirmation of earlier qualitative predictions, and showing that generally for the “normal” closo BnH2−n species addition or removal of an electron pair leads to the same type of polyhedral distortion, because, where the HOMO of BnH2−n is bonding for a particular edge, the LUMO is antibonding.

KW - bond indices

KW - enthalpies

KW - molecular-orbital bond index method

U2 - 10.1016/S0277-5387(00)83505-6

DO - 10.1016/S0277-5387(00)83505-6

M3 - Article

VL - 5

SP - 1437

EP - 1447

JO - Polyhedron

T2 - Polyhedron

JF - Polyhedron

SN - 0277-5387

IS - 9

ER -