808 Works

[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

William Perkin and the history of Mauveine. Selected links

Henry Rzepa
A Royal Society of Chemistry History group presentation.

Cl6Al2.ClCN reactant G = -4031.848978

Henry Rzepa
Gaussian Calculation

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

Willgerodt-Kindler TS9: G = IRC

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

PhICC + 1,4-dihydrobenzene, Def2-SVPD G = -838.066410

Henry Rzepa
Gaussian Calculation

PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450 IRC reverse

Henry Rzepa
Gaussian Calculation

MeICC + 1,4-dihydrobenzene, Def2-SVPD IRC

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

[14] annulene, two electrocyclic reactions or one cycloaddition reaction, exo IRC

Henry Rzepa
Gaussian Calculation

[10]-annulene, two electrocyclisations or one cycloaddition? Exo, IRC

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2020
    808

Resource Types

  • Dataset
    808

Affiliations

  • Imperial College London
    808
  • 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