Computational studies on the photophysical properties and NMR fluxionality of the tetranuclear copper(I) complexes [Cu4(μ-dppm) 4(μ4-E)]2+ (E = PPh and S)

Inorganic Chemistry

Volumn 45, Issue 23, 2006, Pages 9434-9441

  Wai, Han Lam ^a   Cheng, Eddie Chung Chin ^a   Yam, Vivian Wing Wah ^a  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751269163     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0612855     Document Type: Article

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58. An optimization was performed on 2a with the constraint of the four upper Cu-Cu-P angles [Cu(1)-Cu(1′)-P(1′), Cu(1′)-Cu(1)-P(1), Cu(2)-Cu(2′)-P(2′), and Cu(2′)-Cu(2)-P(2)] and four lower Cu-Cu-P angles [Cu(2)-Cu(1)-P(3), Cu(2′)-Cu(1′)-P(3′), Cu(1)-Cu(2)-P(4), and Cu(′)-Cu(2′)-P(4′)] to 151° and 142°, respectively, which are increased by 10° from those of the optimized ground-state geometries (see the labeling scheme in Figure 1).