Molecular modeling of dimetal systems. Part 2. Low-order dimolybdenum

被引:5
作者
Boeyens, JCA [1 ]
O'Neill, FMM [1 ]
机构
[1] Univ Witwatersrand, Dept Chem, Johannesburg, South Africa
关键词
D O I
10.1021/ic960267s
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Through molecular modeling of the available structures containing dimolybdenum bonds of orders 3.5 and 3, solution pairs of harmonic force constant (k(r)) and bond length (r(o)) have been obtained as (3.63 mdyne/Angstrom, 2.07 Angstrom) and (3.37 mdyne/Angstrom, 2.10 Angstrom), respectively. Together with the known solution pair for Mo-Mo-4, this sufficed to establish a general relationship between k(r), r(o) and bond order, N, as N = 0.9537k(r) = 131.8r(o)(-5). Using this relationship as a sampling curve, we extended the analysis to include Mo-2 bonds of orders 2 and 1. The relationship was accordingly shown to apply to the entire {N, k(r)} space.
引用
收藏
页码:5346 / 5351
页数:6
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