Molecules described in "A quantitative definition of hypervalency" by M. Durrant
DOI: 10.14469/hpc/3476 Metadata
Created: 2017-12-21 14:18
Last modified: 2018-01-01 08:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Analysis of hypervalent molecules using the QTAIM charge distributions.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3268 | Hyper-chemistry: -valency, -bonds, -coordination and -data (FAIR). |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/3478 | Diazomethane, Def2-TZVPP Wiberg |
| 10.14469/hpc/3481 | SiH6 (2-) Def2-QZVPPD Water WFN |
| 10.14469/hpc/3480 | SiH6 (2-) Def2-QZVPPD WFN |
| 10.14469/hpc/3479 | SiH6 (2-) Def2-QZVPPD NBO |
| 10.14469/hpc/3482 | SiH6 (2-) Def2-QZVPPD Water NBO |
| 10.14469/hpc/3483 | Diazomethane, CASSCF(12,12)/Def2-TZVPP WFN |
| 10.14469/hpc/3484 | Ozone, Def2-TZVPP NBO |
| 10.14469/hpc/3487 | Ozone, Def2-TZVPP WFN CASSCF(14,14) |
| 10.14469/hpc/3488 | Ozone, Def2-TZVPP WFN |
| 10.14469/hpc/3489 | Diazosilane, non-planar, Def2-TZVPP NBO |
| 10.14469/hpc/3490 | Diazosilane, planar, Def2-TZVPP NBO |
| 10.14469/hpc/3491 | Dicyanodiazomethane, Def2-TZVPP WFN |
| 10.14469/hpc/3492 | Dicyanodiazomethane, Def2-TZVPP NBO |
| 10.14469/hpc/3493 | Diazomethane, radical anion, WFN |
| 10.14469/hpc/3494 | Dinitrodiazomethane, Def2-TZVPP WFN |
| 10.14469/hpc/3495 | Dinitrodiazomethane, Def2-TZVPP NBO |
| 10.14469/hpc/3498 | Dinitrodiazomethane, Def2-TZVPP CASSCF(14,14) WFN |
| 10.14469/hpc/3505 | H2C=N=CMe TS NBO |
| 10.14469/hpc/3506 | H2C=N=CMe TS WFN |
| 10.14469/hpc/3507 | H2C=N=CMe IRC |
| 10.14469/hpc/3508 | H2C=N=CMe TS WFN CASSCF(12,12) |
| 10.14469/hpc/3509 | H2CNC (-) NBO |
| 10.14469/hpc/3510 | H2CNC (-) WFN |
| 10.14469/hpc/3511 | H2CNCNH2 WFN |
| 10.14469/hpc/3512 | H2CNCNH2 Wiberg NBO |
| 10.14469/hpc/3513 | H2CNCNH2 IRC |
| 10.14469/hpc/3514 | H2CNCCN Wiberg NBO |
| 10.14469/hpc/3515 | H2CNCCN WFN |
| 10.14469/hpc/3516 | H2CNCF3 WFN |
| 10.14469/hpc/3517 | (NO2)2CNCCN WFN |
| 10.14469/hpc/3518 | (NO2)2CNCCN NBO |
| 10.14469/hpc/3477 | Diazomethane, Def2-TZVPP WFN |
| 10.14469/hpc/3541 | Diazomethane, CASSCF(14,14)/Def2-TZVPP WFN |
| 10.14469/hpc/3542 | Diazomethane triplet guess=alter opt geom NBO |
| 10.14469/hpc/3549 | Diazomethane guess(alter) 11 12, Nitrene valence bond form, NBO |
| 10.14469/hpc/3550 | Diazomethane guess(alter) 11 12, Nitrene valence bond form, IRC forward |
| 10.14469/hpc/3551 | Diazomethane guess(alter) 11 12, Nitrene valence bond form, IRC reverse |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.jctc.7b00399 | Article: Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character |
| References | 10.1021/ja100512d | Article: A Clear Correlation between the Diradical Character of Article: 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene |
| References | 10.1039/C5SC02076J | Article: A quantitative definition of hypervalency |
| References | 10.1039/CS9972600087 | Article: Modern valence bond theory |
| References | 10.14469/hpc/3476 | Blog: Can any hypervalence in diazomethanes be amplified? |
| References | 10.14469/hpc/3497 | Blog: Are diazomethanes hypervalent molecules? Probably, but in an unexpected way! |
| References | 10.14469/hpc/3519 | Blog: Are diazomethanes hypervalent molecules? An attempt into more insight by more âtuningâ with substituents. |