Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

16

Issue of the periodical within the volume

30

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

15900-15909

UT code for WoS article

000339628400021

EID of the result in the Scopus database

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