605 Works

(R )-Adamantyldeuteriomethanol with 589nm, conf 2, B3LYP/Def2-TZVPP, G = -505.205592

Henry Rzepa
Gaussian 16 (C01) calculation

Py-CC 1,2-dimerisation, Def2-TZVPPD, reactant, G = -324.286085, gas phase -648.5171

Henry Rzepa
Gaussian 16 (C01) calculation

C 14 H 25 Br 1 Cl 1 O 4 1

Henry Rzepa
12...HOMe x-ray conformation methanol TS Def2-TZVPPD

C 15 H 29 Br 1 Cl 1 O 5 1

Henry Rzepa
9...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent

C 14 H 24 Br 1 Cl 2 O 3 1

Henry Rzepa
6-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD

C 14 H 25 Br 1 Cl 1 O 4 1

Henry Rzepa
concerted opening of protonated epoxide cation by methanol TS C...O formation

C 13 H 21 Br 2 Cl 1 O 3

Henry Rzepa
oxonium cation 6...Br x-ray conformation methanol TS Def2-TZVPPD

C 14 H 24 Br 1 Cl 1 O 4

Henry Rzepa
6...OMe x-ray conformation methanol TS Def2-TZVPPD

(R)-Adamantyldeuteriomethanol with 589nm, CCl4, conf 2, B3LYP+GD3BJ/Def2-QZVPP, G = -505.297188

Henry Rzepa
Gaussian 16 (C01) calculation

(R)-Adamantyldeuteriomethanol with 589nm, CCl4, conf 2, B3LYP+GD3BJ/Def2-TZVPP, dimer

Henry Rzepa
Gaussian 16 (C01) calculation

Be2Li6 NBO C2h Def2-TZVPPD SCRF=water

Henry Rzepa
Gaussian 16 (C01) calculation

Be2Li6 NBO C2h Def2-TZVPPD

Henry Rzepa
Gaussian 16 (C01) calculation

Be2 2- wB97XD/Def2-TZVPPD guess=alter freq NBO

Henry Rzepa
Gaussian 16 (C01) calculation

Be2Li2 wB97XD/Def2-TZVPPD scrf=water guess=alter, linear

Henry Rzepa
Gaussian 16 (C01) calculation

Chasing ever higher bond orders; the strange case of beryllium.

Henry Rzepa

6nd, N3,N3,N5,N5-tetramethyl-5-((pyridin-4-ylamino)methyl)-4,5-dihydro-1H-pyrazole-3,5-dicarboxamide

Silvia Diez-Gonzalez
NMR datafor pyrazoline 6nd

7bd, (Z)-3-((2-chlorophenyl)amino)-N,N-dimethylacrylamide

Silvia Diez-Gonzalez
NMR data for alkene 7bd

8B & 9B 3-((4-methoxyphenyl)amino)-N,N-dimethyl-2-(phenylamino)propanamide & 2-((4-methoxyphenyl)amino)-N,N-dimethyl-3-(phenylamino)propanamide

Silvia Diez-Gonzalez
NMR data for compounds 8B and 9B

4: IR: (S)-1-adamantan-1-yl-4,4-dimethylpent-2-yn-1-yl (1S)-camphanoate (7)

Krzysztof Oliwa
IR spectrum of (S)-1-adamantan-1-yl-4,4-dimethylpent-2-yn-1-yl (1S)-camphanoate (7)

1: NMR: (±)-1-adamantanemethanol-d [(±)-4-d]

Krzysztof Oliwa
NMR spectra of (±)-1-adamantanemethanol-d [(±)-4-d]

3: NMR: (±)-1-adamantan-1-yl-4,4-dimethylpent-2-yn-1-d-1-ol [(±)-5-d]

Krzysztof Oliwa
NMR spectra of (±)-1-adamantan-1-yl-4,4-dimethylpent-2-yn-1-d-1-ol [(±)-5-d]

Li2. Li6 wB97XD/Def2-TZVPPD 2-

Henry Rzepa
Gaussian 16 (C01) calculation

Synthesis of 4-ethyl-2-methoxyphenyl nonadecanoate

Charles Coleman
The phenol (4-ethylguaiacol) was reacted with nonadecanoic acid by heating under reflux in acetonitrile with EDC.HCl and DMAP to form a novel ester. The melting point of the ester was measured, and NMR and IR data were collected.

C2N2 triplet, roCCSD(T)/Def2TZVPP, 6+4 E = -185.109657

Henry Rzepa
Gaussian 16 (C01) calculation

PhIC2, Def2-TZVPPD/SCRF=DCM, 1,1-substitution reaction G = -1210.701586

Henry Rzepa
Gaussian 16 (C01) calculation

Registration Year

  • 2022
    605

Resource Types

  • Dataset
    605

Affiliations

  • Imperial College London
    605
  • University of Oxford
    4
  • University of Pennsylvania
    2
  • Royal Veterinary College
    2
  • University of Toronto
    2
  • University of Bristol
    2
  • Tullie House Museum and Art Gallery
    1
  • Howard Hughes Medical Institute
    1
  • University of Adelaide
    1
  • University of Plymouth
    1