A comparison of approaches to estimate the resonance energy

Marcin Zielinski; Remco W. A. Havenith; Leonardus W. Jenneskens; Joop H. van Lenthe

doi:10.1007/s00214-010-0793-8

A comparison of approaches to estimate the resonance energy

Marcin Zielinski^*
, Remco W. A. Havenith
, Leonardus W. Jenneskens
, Joop H. van Lenthe

^*Corresponding author for this work

Zernike Institute for Advanced Materials

Research output: Contribution to journal › Editorial › Academic › peer-review

28 Citations (Scopus)

36 Downloads (Pure)

Abstract

We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling-Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.

Original language	English
Pages (from-to)	19-25
Number of pages	7
Journal	Theoretical Chemistry Accounts
Volume	127
Issue number	1-2
DOIs	https://doi.org/10.1007/s00214-010-0793-8
Publication status	Published - Sept-2010

Keywords

Resonance
Delocalisation
Complete basis
Block-localised
Valence bond
ELECTRONIC-STRUCTURE
CHEMICAL-BOND
VB-SCF
BENZENE
DELOCALIZATION
CYCLOBUTADIENE
APPROXIMATION
HYDROCARBONS
MOLECULES
CURVE

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@article{a290e5728caa40a0b214d761fa84cfd6,

title = "A comparison of approaches to estimate the resonance energy",

abstract = "We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling-Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.",

keywords = "Resonance, Delocalisation, Complete basis, Block-localised, Valence bond, ELECTRONIC-STRUCTURE, CHEMICAL-BOND, VB-SCF, BENZENE, DELOCALIZATION, CYCLOBUTADIENE, APPROXIMATION, HYDROCARBONS, MOLECULES, CURVE",

author = "Marcin Zielinski and Havenith, \{Remco W. A.\} and Jenneskens, \{Leonardus W.\} and \{van Lenthe\}, \{Joop H.\}",

year = "2010",

month = sep,

doi = "10.1007/s00214-010-0793-8",

language = "English",

volume = "127",

pages = "19--25",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer",

number = "1-2",

}

TY - JOUR

T1 - A comparison of approaches to estimate the resonance energy

AU - Zielinski, Marcin

AU - Havenith, Remco W. A.

AU - Jenneskens, Leonardus W.

AU - van Lenthe, Joop H.

PY - 2010/9

Y1 - 2010/9

N2 - We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling-Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.

AB - We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling-Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.

KW - Resonance

KW - Delocalisation

KW - Complete basis

KW - Block-localised

KW - Valence bond

KW - ELECTRONIC-STRUCTURE

KW - CHEMICAL-BOND

KW - VB-SCF

KW - BENZENE

KW - DELOCALIZATION

KW - CYCLOBUTADIENE

KW - APPROXIMATION

KW - HYDROCARBONS

KW - MOLECULES

KW - CURVE

U2 - 10.1007/s00214-010-0793-8

DO - 10.1007/s00214-010-0793-8

M3 - Editorial

SN - 1432-881X

VL - 127

SP - 19

EP - 25

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 1-2

ER -

A comparison of approaches to estimate the resonance energy

Abstract

Keywords

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