Citation: Xiao Guang XIE, Xian Jun BI, Huai CAO, Shu Shan Dai. The Nature of Bonding in IrC[J]. Chinese Chemical Letters, ;1998, 9(12): 1133-1136. shu

The Nature of Bonding in IrC

1.
Modem Biological Center, Yunnan University, Kunming 650091;
2.
Department of Chemistry, Yunnan Normal University, Kunming 650092;
3.
Department of Chemistry, Yunnan University, Kunming 650091

Received Date: 1 June 1998

The nature of bonding in the title compound has been studied by using CASSCF and FOCI techniques. The ground state of IrC has been found to be ²△ arising primarily from:..1б²2б²1π⁴1δ³3б² configuration, which forms a triple bond between Ir and C atoms (one б; two π). The lowest quartet state is ⁴Φ state which has the configuration:..1б²2б²1π⁴2δ¹3б¹ and lies higher than the ground state by 1.25eV. The molecular constants of the ground state calculated at CASSCF level by using Morse's mode are:Re=1.6904Å, De=4.86eV, We=l139 cm^-1, and B₀=0.5219cm^-1 comparable with the spectrum values (Re=1.6858Å, De=6.44 eV, We=1051cm^-1 and B₀=0.5251cm^-1).
- Nature of bonding,
- IrC,
- molecular constants,
- CASSCF
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