822 Works

[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a NICS

Henry Rzepa
Gaussian Calculation

phenoxy radical, wB97XD/Def2-TZVPPD G = -306.778361

Henry Rzepa
Energies of PhO + CC + PhI = -306.778361 -75.879884 -529.375170 = -912.033415

Bimolecular MeI+ CCIMe, TS C2h CCSD(T)/Def2-SVPD/SCRF=DCM G = -748.77082

Henry Rzepa
Gaussian Calculation

CC-IPh + Galvinoxyl reactant, Def2-SVPD, E =-1884.0960 G = -1883.445880

Henry Rzepa
Gaussian Calculation

Compound 8B.

Henry Rzepa
Gaussian Calculation

Compound 5B.

Henry Rzepa
Gaussian Calculation

Cl3AlClCN + benzene, TS E = -2408.52423023 G = -2408.454098

Henry Rzepa
Gaussian Calculation

[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Endo NICS

Henry Rzepa
Gaussian Calculation

(CO)3FeBBFe(CO)3 2- dimer G = -3256.847904v DG = +35.1

Henry Rzepa
Gaussian Calculation

NFeCp C5v

Henry Rzepa
Gaussian Calculation

NMn(CO)3 C3v G = -1545.612921 *2 = -3,091.225842

Henry Rzepa
Gaussian Calculation

Compound 2B. Anion

Henry Rzepa
Gaussian Calculation

The Willgerodt-Kindler reaction. Completing the Box set.

Henry Rzepa

CC-IPh + PhO radical, Cs 1,2-TS Def2-TZVPPD IPh rotated . G = -912.107162 ΔG = 19.6

Henry Rzepa
1,2 Addition of PhO to PhCCIPh -912.107162 (-46.3) ~18.3 kcal/mol lower after correction than isolated C2 model

PhI-CC + CC-IPh, 1,1-TS, Def2-SVPD Cs symmetry, ΔG = 19.9 kcal/mol.

Henry Rzepa
Gaussian Calculation

Coordinates file for DFT calculated structures

Nicholas Phillips
Coordinate (.xyz) file for the DFT calculated structures of compounds: 3a-c, 4, A, S5-S8

[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 IRC

Henry Rzepa
Gaussian Calculation

[18] annulene, two electrocyclic reactions or one cycloaddition reaction, TS

Henry Rzepa
Gaussian Calculation

[18] annulene, two electrocyclic reactions or one cycloaddition reaction, saddle=2

Henry Rzepa
Gaussian Calculation

NNCFe(CO)3 C3v

Henry Rzepa
Gaussian Calculation

Compound 2B. Cation

Henry Rzepa
Gaussian Calculation

Willgerodt-Kindler TS8: Int5 to Int4 G = -1338.144023 IRC

Henry Rzepa
Gaussian Calculation

[10]-annulene, two electrocyclisations or one cycloaddition? Endo G = -386.903873

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2020
    822

Resource Types

  • Dataset
    822

Affiliations

  • Imperial College London
    822
  • University of Oxford
    11
  • University of Cambridge
    4
  • University of Exeter
    4
  • University of Southampton
    3
  • University of Leeds
    3
  • University of Birmingham
    3
  • London School of Hygiene & Tropical Medicine
    2
  • Shell (Netherlands)
    2
  • Ghent University
    2