Computational and experimental data for Vibrational circular dichroism (VCD) analysis for a Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control
DOI: 10.14469/hpc/9239 Metadata
Created: 2021-10-08 09:05
Last modified: 2022-03-14 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Calculated VCD Spectra
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| oxirane (ethylene oxide)-trans-2,3-d2-expt.jpg | 166KB | image/jpeg | Experimental spectrum for d2-oxirane |
| adamant-d1-meoh-C-H-VCD.csv | 4KB | text/csv | Measured VCD response, CH region |
| adamant-d1-meoh-Fingerprint-VCD.csv | 13KB | text/csv | Measured VCD response, CO region |
| AdCHDOH-1470-900.xlsx | 41KB | application/vnd.openxmlformats-officedocument.spreadsheetml.sheet | Experimental and calculated VCD in region 1470-900 cm-1 |
| AdCHDOH-3000-2800.xlsx | 26KB | application/vnd.openxmlformats-officedocument.spreadsheetml.sheet | Experimental and calculated VCD in region 3000-2800 cm-1 |
| Figure1.jpg | 333KB | image/jpeg | Expt and computed VCD from 1470 - 900 cm-1 |
| Figure2.jpg | 257KB | image/jpeg | Expt and computed VCD from 3000 - 2800 cm-1 |
| index.html | 790 | text/html | Root document, V1 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9237 | A Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/9136 | VCD calibrations of oxirane-trans-2,3-d2 (S,S) |
| 10.14469/hpc/10050 | (R)-Adamantyldeuteriomethanol with 589nm, CCl4, conf 2, B3LYP+GD3BJ/Def2-QZVPP, G = -505.297188 |
| 10.14469/hpc/10052 | (R)-Adamantyldeuteriomethanol with 589nm, CCl4, conf 2, B3LYP+GD3BJ/Def2-TZVPP, dimer |
| 10.14469/hpc/10051 | (R )-Adamantyldeuteriomethanol with 589nm, CCl4, conf0 B3LYP+GD3BJ/Def2-QZVPP, G = -505.296922 |
| 10.14469/hpc/10049 | (R )-Adamantyldeuteriomethanol with 589nm, CCl4, conf 1, B3LYP+GD3BJ/Def2-QZVPP G = -505.296949 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1002/chem.201802607 | Aerobic Aliphatic Hydroxylation Reactions by Copper Complexes: A Simple Clip-and-Cleave Concept |
| References | 10.1021/acs.cgd.5b00764 | Phase Transition in Hydrogen-Bonded 1-Adamantane-methanol |
| References | 10.5517/ccdc.csd.cc1ytm4j | KUKLUZ03 : adamantan-1-ylmethanol |