Investigation of some properties of multicenter bond indices

Robert Ponec, I. Mayer

Research output: Contribution to journalArticle

105 Citations (Scopus)

Abstract

Various recently introduced multicenter bond indices were reviewed and their interrelations discussed. In addition to this analysis a simple three-center three-orbital model of three-center bonding was proposed and applied to several molecules with three-center bonds. The applicability of this model was tested by comparing with semiempirically and ab-initio calculated bond indices. It was shown that the simple model correctly describes the phenomenon of three-center bonding. Another interesting and useful application of this model concerns the interpretation of the indices as an indicator of the number of electrons involved in three-center bonding (3c-2e vs 3c-4e bonds).

Original languageEnglish
Pages (from-to)1738-1741
Number of pages4
JournalJournal of Physical Chemistry A
Volume101
Issue number9
Publication statusPublished - Feb 27 1997

Fingerprint

Molecules
Electrons
orbitals
molecules
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Investigation of some properties of multicenter bond indices. / Ponec, Robert; Mayer, I.

In: Journal of Physical Chemistry A, Vol. 101, No. 9, 27.02.1997, p. 1738-1741.

Research output: Contribution to journalArticle

@article{846bf506174a4b11ab88c34299beeb3c,
title = "Investigation of some properties of multicenter bond indices",
abstract = "Various recently introduced multicenter bond indices were reviewed and their interrelations discussed. In addition to this analysis a simple three-center three-orbital model of three-center bonding was proposed and applied to several molecules with three-center bonds. The applicability of this model was tested by comparing with semiempirically and ab-initio calculated bond indices. It was shown that the simple model correctly describes the phenomenon of three-center bonding. Another interesting and useful application of this model concerns the interpretation of the indices as an indicator of the number of electrons involved in three-center bonding (3c-2e vs 3c-4e bonds).",
author = "Robert Ponec and I. Mayer",
year = "1997",
month = "2",
day = "27",
language = "English",
volume = "101",
pages = "1738--1741",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "9",

}

TY - JOUR

T1 - Investigation of some properties of multicenter bond indices

AU - Ponec, Robert

AU - Mayer, I.

PY - 1997/2/27

Y1 - 1997/2/27

N2 - Various recently introduced multicenter bond indices were reviewed and their interrelations discussed. In addition to this analysis a simple three-center three-orbital model of three-center bonding was proposed and applied to several molecules with three-center bonds. The applicability of this model was tested by comparing with semiempirically and ab-initio calculated bond indices. It was shown that the simple model correctly describes the phenomenon of three-center bonding. Another interesting and useful application of this model concerns the interpretation of the indices as an indicator of the number of electrons involved in three-center bonding (3c-2e vs 3c-4e bonds).

AB - Various recently introduced multicenter bond indices were reviewed and their interrelations discussed. In addition to this analysis a simple three-center three-orbital model of three-center bonding was proposed and applied to several molecules with three-center bonds. The applicability of this model was tested by comparing with semiempirically and ab-initio calculated bond indices. It was shown that the simple model correctly describes the phenomenon of three-center bonding. Another interesting and useful application of this model concerns the interpretation of the indices as an indicator of the number of electrons involved in three-center bonding (3c-2e vs 3c-4e bonds).

UR - http://www.scopus.com/inward/record.url?scp=0031070020&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031070020&partnerID=8YFLogxK

M3 - Article

VL - 101

SP - 1738

EP - 1741

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 9

ER -