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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

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

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2007

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure (Theochem)

ISSN

0166-1280

e-ISSN

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Svazek periodika

820

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

11

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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