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. Author manuscript; available in PMC: 2010 Nov 28.

Published in final edited form as: Phys Chem Chem Phys. 2009 Sep 30;11(44):10377–10384. doi: 10.1039/b905554a

Table 1.

Comparison of metric parameters between X-ray structure and Density Functional Theory optimized structures

	R Mo–E, Å				R Mo–X, Å				α E–Mo–X, deg
Complex	Exp	BP86	B3P86	PBE1PBE	Exp	BP86	B3P86	PBE1PBE	Exp	BP86	B3P86	PBE1PBE
[MoOF₄]⁻	1.650	1.725	1.697	1.693	1.836	1.965	1.944	1.943	103.8	107.6	107.6	107.6
[MoOCl₄]⁻	1.668	1.716	1.690	1.685	2.353^a	2.397	2.375	2.373	101.5^a	105.2	105.3	105.2
[MoOBr₄]⁻	1.727	1.715	1.689	1.683	2.468	2.549	2.527	2.524	102.0^a	105.1	105.1	105.1
[MoNCl₄]⁻	1.637	1.677	1.651	1.646	2.344	2.517	2.495	2.494	103.1	103.7	103.6	103.5

	R Mo–E, Å				R Eq/Ax Mo–X, Å				α E–Mo–X, deg
Complex	Exp	BP86	B3P86	PBE1PBE	Exp	BP86	B3P86	PBE1PBE	Exp	BP86	B3P86	PBE1PBE

[MoOF₅]₂⁻	1.647	1.768	1.738	1.732	2.160/1.934	2.026/2.043	2.004/2.024	2.002/2.023	99.7^a	94.7	94.6	94.7
[MoOCl₅]₂⁻	1.647	1.739	1.712	1.706	2.392/2.564	2.487/2.547	2.459/2.531	2.456/2.531	94.26^a	93.0	93.1	93.1
[MoOBr₅]₂⁻		1.734	1.707	1.702		2.645/2.710	2.616/2.695	2.612/2.696		92.6	92.7	92.7
[MoOCl₄(H₂O)]⁻	1.646	1.718	1.691	1.686	2.373^a/2.340	2.429^a/2.450	2.406^a/2.404	2.403^a/2.403	98.6^a	100.7^a	100.7^a	100.7^a
[MoOBr₄(H₂O)]⁻	1.656	1.717	1.690	1.684	2.530^a/2.334	2.586^a/2.449	2.562^a/2.410	2.555^a/2.403	98.2^a	100.0^a	100.2^a	100.2^a

^a

Average bond lengths and angles.