Structure of Hydrated Oxygen Anion Clusters: DFT Calculations for O-(H2O)n, O2-(H2O)n, and O3-(H2O)n (n = 0—4).

ChemInform ◽  
2003 ◽  
Vol 34 (21) ◽  
Author(s):  
Takamasa Seta ◽  
Mitsuo Yamamoto ◽  
Masateru Nishioka ◽  
Masayoshi Sadakata
Keyword(s):  
Dft Calculations ◽  
Oxygen Anion ◽  
Anion Clusters

Structures of Hydrated Oxygen Anion Clusters:  DFT Calculations for O-(H2O)n, O2-(H2O)n, and O3-(H2O)n(n= 0−4)

2003 ◽  
Vol 107 (7) ◽  
pp. 962-967 ◽  
Author(s):  
Takamasa Seta ◽  
Mitsuo Yamamoto ◽  
Masateru Nishioka ◽  
Masayoshi Sadakata
Keyword(s):  
Dft Calculations ◽  
Oxygen Anion ◽  
Anion Clusters

ChemInform Abstract: Homogenous Catalysis by Transition-Metal Oxygen Anion Clusters

ChemInform ◽  
2010 ◽  
Vol 27 (7) ◽  
pp. no-no
Author(s):  
C. L. HILL ◽  
C. M. PROSSER-MCCARTHA
Keyword(s):  
Transition Metal ◽  
Oxygen Anion ◽  
Homogenous Catalysis ◽  
Anion Clusters

Photocatalytic processes with tungsten oxygen anion clusters

10.2741/1156 ◽  
2003 ◽  
Vol 8 (6) ◽  
pp. s813-825 ◽  
Author(s):  
Elias Papaconstantinou
Keyword(s):  
Oxygen Anion ◽  
Anion Clusters ◽  
Photocatalytic Processes

Homogeneous catalysis by transition metal oxygen anion clusters

1995 ◽  
Vol 143 ◽  
pp. 407-455 ◽  
Author(s):  
Craig L. Hill ◽  
Christina M. Prosser-McCartha
Keyword(s):  
Transition Metal ◽  
Homogeneous Catalysis ◽  
Oxygen Anion ◽  
Anion Clusters

Structures and Energetics of Hydrated Oxygen Anion Clusters

2005 ◽  
Vol 109 (33) ◽  
pp. 7418-7428 ◽  
Author(s):  
Daniel M. Chipman ◽  
John Bentley
Keyword(s):  
Oxygen Anion ◽  
Anion Clusters

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation

Reactions of an Aluminium(I) Reagent with 1,2-, 1,3- and 1,5-Dienes: Dearomatisation, Reversibility, and a Pericyclic Mechanism

2019 ◽  
Author(s):  
Clare Bakewell ◽  
Martí Garçon ◽  
Richard Y Kong ◽  
Louisa O'Hare ◽  
Andrew J. P. White ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Pathways ◽  
Aromatic Rings ◽  
Aromatic Character ◽  
Pericyclic Reaction

The reactions of an aluminium(I) reagent with a series of 1,2-, 1,3- and 1,5-dienes are reported. In the case of 1,3-dienes the reaction occurs by a pericyclic reaction mechanism, specifically a cheletropic cycloaddition, to form aluminocyclopentene containing products. This mechanism has been interrogated by stereochemical experiments and DFT calculations. The stereochemical experiments show that the (4+1) cycloaddition follows a suprafacial topology, while calculations support a concerted albeit asynchronous pathway in which the transition state demonstrates aromatic character. Remarkably, the substrate scope of the (4+1) cycloaddition includes dienes that are either in part, or entirely, contained within aromatic rings. In these cases, reactions occur with dearomatisation of the substrate and can be reversible. In the case of 1,2- or 1,5-dienes complementary reactivity is observed; the orthogonal nature of the C=C π-bonds (1,2-diene) and the homoconjugated system (1,5-diene) both disfavour a (4+1) cycloaddition. Rather, reaction pathways are determined by an initial (2+1) cycloaddition to form an aluminocyclopropane intermediate which can in turn undergo insertion of a further C=C π-bond leading to complex organometallic products that incorporate fused hydrocarbon rings.

Sign in / Sign up

Export Citation Format

Share Document