Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

Patrick Bultinck; Michel Rafat; Robert Ponec; Bart Van Gheluwe; Ramon Carbó-Dorca; Paul Popelier

doi:10.1021/jp0609176

Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

Patrick Bultinck, Michel Rafat, Robert Ponec, Bart Van Gheluwe, Ramon Carbó-Dorca, Paul Popelier

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

Abstract

Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI index is made. © 2006 American Chemical Society.

Original language	English
Pages (from-to)	7642-7648
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	110
Issue number	24
DOIs	https://doi.org/10.1021/jp0609176
Publication status	Published - 22 Jun 2006

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title = "Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index",

abstract = "Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI index is made. {\textcopyright} 2006 American Chemical Society.",

author = "Patrick Bultinck and Michel Rafat and Robert Ponec and \{Van Gheluwe\}, Bart and Ramon Carb{\'o}-Dorca and Paul Popelier",

year = "2006",

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T1 - Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

AU - Bultinck, Patrick

AU - Rafat, Michel

AU - Ponec, Robert

AU - Van Gheluwe, Bart

AU - Carbó-Dorca, Ramon

AU - Popelier, Paul

PY - 2006/6/22

Y1 - 2006/6/22

N2 - Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI index is made. © 2006 American Chemical Society.

AB - Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI index is made. © 2006 American Chemical Society.

U2 - 10.1021/jp0609176

DO - 10.1021/jp0609176

M3 - Article

SN - 1520-5215

VL - 110

SP - 7642

EP - 7648

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 24

ER -

Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

Abstract

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