A comparison of approaches to estimate the resonance energy

M.L. Zielinski; R.W.A. Havenith; L.W. Jenneskens; J.H. van Lenthe

doi:10.1007/s00214-010-0793-8

A comparison of approaches to estimate the resonance energy

M.L. Zielinski
, R.W.A. Havenith
, L.W. Jenneskens
, J.H. van Lenthe

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

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
DOIs	https://doi.org/10.1007/s00214-010-0793-8
Publication status	Published - 2010

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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.",

author = "M.L. Zielinski and R.W.A. Havenith and L.W. Jenneskens and \{van Lenthe\}, J.H.",

year = "2010",

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AU - Zielinski, M.L.

AU - Havenith, R.W.A.

AU - Jenneskens, L.W.

AU - van Lenthe, J.H.

PY - 2010

Y1 - 2010

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.

U2 - 10.1007/s00214-010-0793-8

DO - 10.1007/s00214-010-0793-8

M3 - Article

SN - 1432-881X

VL - 127

SP - 19

EP - 25

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

ER -

A comparison of approaches to estimate the resonance energy

Abstract

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