Is cyanogen chloride (fluoride) a source of CN(+)?
DOI: 10.14469/hpc/7584 Metadata
Created: 2020-11-28 07:36
Last modified: 2020-12-10 20:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/7585 | CN(+) G = -92.275693 (Vs -2408.528006 for ClCN) |
| 10.14469/hpc/7586 | Cl3AlCl (-) + benzene G = -2315.948091 == -2,408.223784 === DG 190.9 |
| 10.14469/hpc/7571 | l3AlClCN + benzene, Reactant G = -2408.528006 Dg = 46.4 |
| 10.14469/hpc/7569 | Cl3AlClCN + benzene, TS E = -2408.52423023 G = -2408.454098 IRC |
| 10.14469/hpc/7567 | Cl3AlClCN + benzene, TS E = -2408.52423023 G = -2408.454098 |
| 10.14469/hpc/7581 | Cl6Al2. TS G = -4031.771597 DG = 48.5 |
| 10.14469/hpc/7587 | Cl6Al2. TS IRC |
| 10.14469/hpc/7576 | Cl6Al2.ClCN Product G = -4031.868882 |
| 10.14469/hpc/7588 | Cl6Al2. Reactant |
| 10.14469/hpc/7603 | Cl6Al2. BCl3 to N G = -4031.815767 DG = 20.8 kcal/mol |
| 10.14469/hpc/7646 | Al2Cl6 + acetyl chloride + benzene IRC |