Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00431029" target="_blank" >RIV/61388963:_____/14:00431029 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c4cp01072h" target="_blank" >http://dx.doi.org/10.1039/c4cp01072h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4cp01072h" target="_blank" >10.1039/c4cp01072h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

Popis výsledku v původním jazyce

A computational study of the intramolecular pnicogen bond in 1,8-bis-substituted naphthalene derivatives (ZXH and ZX(2) with Z = P, As and X = H, F, Cl, and Br), structurally related to proton sponges, has been carried out. The aim of this paper is the study of their structural parameters, interaction energies and electronic properties such as electron density on the intramolecular interaction. The calculated geometrical parameters associated to the P center dot center dot center dot P interaction are in reasonably good agreement with the crystal structures found in a CSD search, in particular those of the halogen derivatives. Isodesmic reactions where the 1,8-bis-substituted derivatives are compared to monosubstituted derivatives have been calculated,indicating that the 1,8 derivatives are more stable than the monosubstituted ones for those cases with X-Z center dot center dot center dot Z-X and F-Z center dot center dot center dot Z-H alignments. Electron densities and Laplacians at

Název v anglickém jazyce

Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

Popis výsledku anglicky

A computational study of the intramolecular pnicogen bond in 1,8-bis-substituted naphthalene derivatives (ZXH and ZX(2) with Z = P, As and X = H, F, Cl, and Br), structurally related to proton sponges, has been carried out. The aim of this paper is the study of their structural parameters, interaction energies and electronic properties such as electron density on the intramolecular interaction. The calculated geometrical parameters associated to the P center dot center dot center dot P interaction are in reasonably good agreement with the crystal structures found in a CSD search, in particular those of the halogen derivatives. Isodesmic reactions where the 1,8-bis-substituted derivatives are compared to monosubstituted derivatives have been calculated,indicating that the 1,8 derivatives are more stable than the monosubstituted ones for those cases with X-Z center dot center dot center dot Z-X and F-Z center dot center dot center dot Z-H alignments. Electron densities and Laplacians at

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

16

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

15900-15909

Kód UT WoS článku

000339628400021

EID výsledku v databázi Scopus

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