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Studies on the Configuration and Structural Stability for Subnitrosyl Fe(NO)n (n = 1–4)

Wang W., Zhou Z., Ma H., Zhao S., Chen J.

Polish Journal of Chemistry

2007

Vol. 81, nr 4

573-589

The structural properties and vibrationalmode of the transitionmetal Fe subnitrosyl complexes Fe(NO)n (n = 1–4) have been examined by using HF, B3LYP, B3P86 and B3PW91 methods at 6-311G basis set level. Results indicate that the interaction between Fe and NO should be characterized as a dative bond, in whichmonosynapic basin of the nitrogen plays the role of the disynapic basin connecting the metal core to the nitrogen atom. It shows that Fe(NO)n (n = 1–4) species have two states. Interestingly, for FeNO and Fe(NO)3 molecules, they are doublet (2 ) and quartet (4 ) states, while for Fe(NO)2 and Fe(NO)4 molecules, they are triplet ( 3 ) and quintet (5 ) states. The ground state of FeNO is of doublet (2 ) symmetry, but we have found that the two states of FeNO are very close in energy at different computational levels, and they are both belonging to Cv point group. For Fe(NO)2 species, the two states (3 and 5 ) have v-type structures (C2v point group) and linear structures (Dh point group). The same as FeNO species, the two states have similar energies. According to the analysis of the bond lengths, the ground state is the quintet (5 ) statewith a linear structure. In Fe(NO)3 species, the doublet(2 ) state and quartet (4 ) state are also close in energies, and they both have planar structures. The difference is that the doublet (2 ) state has a equilateral triangle structure, belonging to D3h point group, while the quartet (4 ) state has a isoceles triangle structure. The Fe(NO)4 species have a cube (Td point group) structure in the triplet (3 ) state and a similar cube structure in thequintet ( 5 ) state.Detailed bonding analysis has implied that the existence of the polynitrosyl Fe with more NOs and of other similar transition metal nitrosyl complexes is possible.

A Model of Formic Acid Pyrolysis in the Gas Phase Based on harmonic Mode Analysis

Shi Y., Zhou Z., Gong X., Zhou X.

Polish Journal of Chemistry

2004

Vol.78 /nr 11-12

2185-2195

Mechanism of the thermal decomposition of formic acid in the gas-phase catalyzed by water or water dimer is proposed by vibrational mode analysis. The barrier heights for both dehydration and decarboxylation reactions are revealed to be significantly lower than previously reported values, implying the importance of the catalytic effect of H2O and (H2O)2 at the B3LYP/6-311G(d,p) level. The relationships of the intermediates, transition states and products are elucidated by the vibrational mode and vibrational frequencies. We used different methods to calculate the energy of all the species in order to further elucidate our calculations.