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[3 + 2] Versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition-Metal-Assisted Formation of 1,2-Dinitrosoalkanes
Ernest Opoku, Richard Tia* and Evans Adei
Theoretical and Computational Chemistry Laboratory, Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, [email protected], [email protected], [email protected]
Figure S1: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and propene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 1
Figure S2: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO) 2
and propene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 2
Figure S3: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and propene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 3
Figure S4: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and transbutene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 4
Figure S5: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO) 2
and transbutene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 5
Figure S6: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and transbutene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 6
Figure S7: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO) 2
and vinyl fluoride. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 7
Figure S8: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO) 2
and vinyl fluoride. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 8
Figure S9: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and vinyl fluoride. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 9
Figure S10: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and ethenol. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 10
Figure S11: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO)2
and ethenol. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 11
Figure S12: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO)2
and ethenol. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 12
Figure S13: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and aminoethene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 13
Figure S14:1 Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO)2 and aminoethene. Relative energies in kcalmol-1. All bond distances are measured in
Å.
Page | 14
Figure S15: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO)2
and aminoethene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 15
Figure S16: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and acrylonitrile. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 16
Figure S17: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO)2
and acrylonitrile. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 17
Figure S18: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and acrylonitrile. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 18
Figure S19: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO) 2
and 3,3,3-trifluoro-1-propene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 19
Figure S20: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO)2
and 3,3,3-trifluoro-1-propene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 20
Figure S21: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and 3,3,3-trifluoro-1-propene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 21
Figure S22: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and 2,3-dimethyl-2-butene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 22
Figure S23: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO)2
and 2,3-dimethyl-2-butene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 23
Figure S24: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO)2
and 2,3-dimethyl-2-butene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 24
Figure S25: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and cyclobutene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 25
Figure S26: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO) 2
and cyclobutene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 26
Figure S27: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and cyclobutene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 27
Figure S28: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and cyclopentene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 28
Figure S29: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO)2
and cyclopentene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 29
Figure S30: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO)2
and cyclopentene. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 30
Figure S31: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpCo(NO)2
and 2-cyclohexenone. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 31
Figure S32: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpRh(NO) 2
and 2-cyclohexenone. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 32
Figure S33: Free energy profile of the [3 + 2] and [2 + 2] addition reaction between CpIr(NO) 2
and 2-cyclohexenone. Relative energies in kcalmol-1. All bond distances are measured in Å.
Page | 33