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

22 Citations (Scopus)

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 - Sep-2010

Keywords

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

Access to Document

10.1007/s00214-010-0793-8

Cite this

@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

VL - 127

SP - 19

EP - 25

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 1-2

ER -