Characterization of the energy surface for the oxidative addition of silanes to manganese complex CpMn(CO)2(heptane)

1992 ◽  
Vol 114 (13) ◽  
pp. 5234-5240 ◽  
Author(s):  
Dennis M. Hester ◽  
Jiemin Sun ◽  
Aaron W. Harper ◽  
Gilbert K. Yang
Keyword(s):  
Energy Surface ◽  
Oxidative Addition ◽  
Manganese Complex

Dimethylplatinum(IV) Complexes With Cyanide: Thermal and Photoassisted Substitution Reactions, and Characterization of Products by N.M.R.

1987 ◽  
Vol 40 (9) ◽  
pp. 1565 ◽  
Author(s):  
TG Appleton ◽  
JR Hall ◽  
MA Williams
Keyword(s):  
Ultraviolet Irradiation ◽  
Oxidative Addition ◽  
Reductive Elimination ◽  
Methyl Groups ◽  
Substitution Reactions ◽  
Aqueous Acid ◽  
Cyanide Ligands ◽  
Cis And Trans ◽  
Insoluble Precipitate

Reactions of cyanide with the dimethylplatinum (IV) complexes, [PtMe2(OH) (H20)1.5 n, [PtMe2Br2]n and fac-PtMe2Br(H2O)3+, have been studied, principally by 1H, 13C and 195Pt n.m.r. Cyanide rapidly displaces the ligands trans to the methyl groups. Subsequent reactions cis to the methyl groups occur more slowly with heating, or, for bromo complexes, on ultraviolet irradiation. These substitution reactions compete with reductive elimination of groups from the platinum(IV) compounds to produce platinum(II) products. All attempts to prepare solutions of fac-PtMe2(CN)(H2O)3+ were unsuccessful. Oxidative addition of ICN to cis-PtMe2( py )2 ( py = pyridine) gave PtMe2I(CN)( py )2, from which a solution of fac-PtMe2(CN)( MeOH )3+ in methanol could be obtained. Addition of water or aqueous acid to this solution gave a very insoluble precipitate of [PtMe2(CN)(OH)n. The cis and trans influences on Jpt -C and δC of the cyanide ligands have been evaluated.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

2019 ◽  
Vol 150 (14) ◽  
pp. 144303
Author(s):  
Praveen Kumar ◽  
Jacek Kłos ◽  
Bill Poirier ◽  
Millard H. Alexander ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method
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