Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F02%3A00006521" target="_blank" >RIV/00216224:14310/02:00006521 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block

Original language description

This paper analyzes the importance of s,p mixing-a necessary addition to the simplest Rundle-Pimentel picture-and periodic and group trends in electron-rich three-center bonding. Our analysis proceeds through a detailed quantum chemical study of the stability of electron-rich three-center bonding in triatomic 22-valence electron anions, To provide interpretations, a perturbational molecular orbital (MO) analysis of s,p mixing is carried out. This analysis of the orbitals and the overlap populations is then tested by density functional calculations for a number of linear trihalides, trichalcogenides, and tripnictides. The most important effect of s,p mixing on the in-line bonding is in destabilization of the 3sigma(g) orbital and is determined by the overlap between the s orbital of the central atom and the p orbital of the terminal atom. Further destabilization arises from the repulsion of p, lone pairs. Both of these antibonding effects increase with increasing negative charge of the

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

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

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

Name of the periodical

J. Am. Chem. Soc.

ISSN

0002-7863

e-ISSN

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Volume of the periodical

124

Issue of the periodical within the volume

17

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

4787

UT code for WoS article

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EID of the result in the Scopus database

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