H2N2V1, Main, Exploration, bibRecord, 002388

Transition structures and barriers for the 1,2-H shifts in diphosphene (HPPH), phosphazene (HPNH), and diimide (HNNH)

Identifieur interne : 002388 ( Main/Exploration ); précédent : 002387; suivant : 002389

Transition structures and barriers for the 1,2-H shifts in diphosphene (HPPH), phosphazene (HPNH), and diimide (HNNH)

Auteurs : Keiji Ito [Japon] ; Shigeru Nagase [Japon]

Source :

Chemical Physics Letters [ 0009-2614 ] ; 1986.

RBID : ISTEX:76138C8F1F0C07E9F5423AFE36841BDC87C85021

English descriptors

Teeft :
- Asymmetrical transition structures, Binkley, Chem, Chemical physics letters, Current interest, Electron correlation, Energy surfaces, H2nn, H2np, H2pn, H2pp, Hnnh, Hpnh, Hpph, Lone pair, Lowest singlet, Nagase, Optimized, Optimized structures, Orbitals, Phosphorus, Phys, Pople, Proton affinities, Relative energies, Singlet, Singlet states, Stationary point structures, Theoretical study, Transition structures, Triplet, Triplet species, Triplet states.

Abstract

Abstract: The lowest singlet and triplet potential energy surfaces for reactions HPPH → H2PP, HPNH→ H2PN, HPNH → H2NP, and HNNH→H2NN are investigated and compared by means of ab initio calculations. The protonation of the title compounds is also investigated.

Url:

https://api.istex.fr/ark:/67375/6H6-2BFHNP21-Q/fulltext.pdf

DOI: 10.1016/S0009-2614(86)80169-5

Affiliations:

Japon

Links toward previous steps (curation, corpus...)

to stream Istex, to step Corpus: 000E92
to stream Istex, to step Curation: 000E92
to stream Istex, to step Checkpoint: 001080
to stream Main, to step Merge: 002504
to stream Main, to step Curation: 002388

Le document en format XML

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<term>Electron correlation</term>
<term>Energy surfaces</term>
<term>H2nn</term>
<term>H2np</term>
<term>H2pn</term>
<term>H2pp</term>
<term>Hnnh</term>
<term>Hpnh</term>
<term>Hpph</term>
<term>Lone pair</term>
<term>Lowest singlet</term>
<term>Nagase</term>
<term>Optimized</term>
<term>Optimized structures</term>
<term>Orbitals</term>
<term>Phosphorus</term>
<term>Phys</term>
<term>Pople</term>
<term>Proton affinities</term>
<term>Relative energies</term>
<term>Singlet</term>
<term>Singlet states</term>
<term>Stationary point structures</term>
<term>Theoretical study</term>
<term>Transition structures</term>
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<front><div type="abstract" xml:lang="en">Abstract: The lowest singlet and triplet potential energy surfaces for reactions HPPH → H2PP, HPNH→ H2PN, HPNH → H2NP, and HNNH→H2NN are investigated and compared by means of ab initio calculations. The protonation of the title compounds is also investigated.</div>
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Transition structures and barriers for the 1,2-H shifts in diphosphene (HPPH), phosphazene (HPNH), and diimide (HNNH)

Transition structures and barriers for the 1,2-H shifts in diphosphene (HPPH), phosphazene (HPNH), and diimide (HNNH)

Source :

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri