A density functional study of the interaction of NCO with small copper clusters

The Journal of Physical Chemistry. a
Shuang ZhaoWeiPing Yin

Abstract

Density functional calculations have been carried out for Cu(n)NCO(-), Cu(n)NCO, Cu(n)NCO(+), and Cu(n)NCO(2+) clusters. It was found that for small n, charge state has a strong influence on the NCO location site. The ground states of the neutral and anionic complex clusters have a dominantly planar structure while most of the cationic complex clusters prefer three-dimensional structures. The electrostatic interaction is essential for the Cu-NCO bonding, while covalent interaction through 2pi donation strongly enhances the bonding. In neutral and anionic species the N-C bonds are strengthened and the C-O bonds are weakened, while in cationic species all the C-O distances decrease and the N-C distances can be slightly elongated in some cases, which is related to a higher NCO reactivity toward NO and O(2) to form N(2) over the positively charged Cu(n)(delta+) sites than that over the metallic Cu(n) sites.

References

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Citations

Mar 20, 2012·The Journal of Chemical Physics·Minglong JiangKoblar Alan Jackson
May 11, 2010·Journal of Chemical Theory and Computation·David Danovich, Sason Shaik
Jul 8, 2011·The Journal of Physical Chemistry. a·Xiuxiang YuanJulius Jellinek

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