Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study" (ICPSR doi:10.18419/darus-1803)

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Part 1: Document Description
Part 2: Study Description
Part 3: Data Files Description
Part 4: Variable Description
Part 5: Other Study-Related Materials
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Document Description

Citation

Title:

Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"

Identification Number:

doi:10.18419/darus-1803

Distributor:

DaRUS

Date of Distribution:

2021-05-04

Version:

1

Bibliographic Citation:

Schädel, Nicole, 2021, "Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"", https://doi.org/10.18419/darus-1803, DaRUS, V1, UNF:6:5F+vcHTYWzP6WFxNfehFGQ== [fileUNF]

Study Description

Citation

Title:

Computational data and NMR characterization data for "Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study"

Identification Number:

doi:10.18419/darus-1803

Authoring Entity:

Schädel, Nicole (University of Stuttgart, Institute of Organic Chemistry)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Laschat, Sabine

Depositor:

Kirchhof, Manuel

Date of Deposit:

2021-04-20

Study Scope

Keywords:

Chemistry, rotational barriers, carbamate-protected amine, amine functionalized hydrogel linker

Abstract:

This dataset includes the calculated energy barriers of the C‐N‐C‐O bond rotation in dependency of the angle (Computational Results) as well as the NMR spectra of all investigated compounds (NMR data).

Methodology and Processing

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

Identification Number:

10.1002/poc.3936

Bibliographic Citation:

Rotational barriers of carbamate‐protected amine crosslinkers for hydrogels: A combined experimental and computational study N. Schädel, J. Gebhardt, M. Löffler, D. Garnier, N. Hansen, S. Laschat, J. Phys. Org. Chem. 2019, 32, e3936.

File Description--f61878

File: Figure_2_energy+barriers+of+the+C-N-C-O+rotation.tab

  • Number of cases: 72

  • No. of variables per record: 3

  • Type of File: text/tab-separated-values

Notes:

UNF:6:5F+vcHTYWzP6WFxNfehFGQ==

Variable Description

List of Variables:

Variables

#angle [deg]

f61878 Location:

Summary Statistics: Min. -178.85; Mean -1.3499999999999395; Valid 72.0; Max. 176.15; StDev 104.64224768228176;

Variable Format: numeric

Notes: UNF:6:9O92pQJtS9IvWAjHhYwWdQ==

energy [Ha]

f61878 Location:

Summary Statistics: Max. -595.4071008744; StDev 0.007269146045166438; Valid 72.0; Min. -595.4325580794; Mean -595.4245693744583

Variable Format: numeric

Notes: UNF:6:Eeduuaow6ODwVUZkcmkOgQ==

energy [kJ mol-1]

f61878 Location:

Summary Statistics: Valid 72.0; Mean 20.97433683559028; StDev 19.08513567243987; Max. 66.8378662702; Min. 0.0

Variable Format: numeric

Notes: UNF:6:GB4Nlf2NeryQdy23TEWtHQ==

Other Study-Related Materials

Label:

10-VS.zip

Notes:

application/zip

Other Study-Related Materials

Label:

3-OH.zip

Notes:

application/zip

Other Study-Related Materials

Label:

3-VS.zip

Notes:

application/zip

Other Study-Related Materials

Label:

4-VS.zip

Notes:

application/zip

Other Study-Related Materials

Label:

6-AAm.zip

Notes:

application/zip

Other Study-Related Materials

Label:

6-NH2.zip

Notes:

application/zip

Other Study-Related Materials

Label:

6-NHTFA.zip

Notes:

application/zip

Other Study-Related Materials

Label:

7-AAm.zip

Notes:

application/zip

Other Study-Related Materials

Label:

9-OH.zip

Notes:

application/zip

Other Study-Related Materials

Label:

9-VS.zip

Notes:

application/zip

Other Study-Related Materials

Label:

Figure_2_energy barriers of the C-N-C-O rotation.dat

Notes:

text/x-fixed-field