| Attributs | Valeurs |
|---|
| type
| |
| Is Part Of
| |
| Subject
| |
| Title
| - Theoretical Study of the Structure of ZCu(NO2)(NO). A Proposed Intermediate in the NOxDecomposition by Cu−ZSM-5
|
| has manifestation of work
| |
| related by
| |
| Author
| |
| Abstract
| - The geometries and harmonic vibrational frequencies for eight ZCu(NO2)(NO) and two ZCu(N2O3) structureshave been determined using the B3LYP density functional approach. For ZCu(NO2)(NO) both the singletand triplet states have been considered. The most stable structure (T1) is a triplet state in which Cu presentssquare-pyramidal five-coordination with NO in the apical position. The lowest singlet structure (S1) showssquare-planar four-coordination and lies only 0.7 kcal mol-1 above T1. In T1 the ZCu(NO2)−NO interactionis mainly electrostatic, whereas in S1 the bonding is covalent. In ZCu(N2O3) species, the N2O3 ligand interactswith ZCu through one oxygen, the bonding being mainly electrostatic. These ZCu(N2O3) structures are lessstable (∼11 kcal mol-1) than the lowest singlet ZCu(NO2)(NO) one. All structures are stable with respect tothe ground-state ZCuO + 2NO asymptote, the corresponding ΔG° at 298 K for S1 being −30.5 kcal mol-1.
|
| article type
| |
| is part of this journal
| |
