Bonding and aromaticity of cyclic phosphazenes viewed as interaction of Dnh fragments

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F07%3A00032396" target="_blank" >RIV/00216224:14310/07:00032396 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Bonding and aromaticity of cyclic phosphazenes viewed as interaction of Dnh fragments

Original language description

The qualitative molecular orbital approach based on orbital interactions was used to explore the nature of bonding in cyclic fluorophosphazenes (F2PN)n, where n is 2-6. Besides the classical skeleton of sigma-bonds, only two, one radial and one axial, 2n-center two-electron pi-bonds significantly participate in the extra stabilization of the (PN)n ring. The pi-radial interaction is more effective and comparable by size with the sigma ones. Additional slight stabilization of a (PN)n ring is achieved by nonbonding pi-radial and pi-axial molecular orbitals (MOs) which are mainly localized on nitrogen atoms. The orbital interactions have a hyperconjugation character. The bonding energy decomposition analysis showed that the cyclic interactions are about half covalent and half electrostatic. The covalent bonding is dominated by radial interactions. The aromaticity concept is not appropriate for description of bonding in cyclophosphazenes.

Czech name

—

Czech description

—

Type

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

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Publication year

2007

Confidentiality

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

Name of the periodical

Journal of Molecular Structure (Theochem)

ISSN

0166-1280

e-ISSN

—

Volume of the periodical

820

Issue of the periodical within the volume

1-3

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

11

Pages from-to

—

UT code for WoS article

—

EID of the result in the Scopus database

—