Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

M. In Het Panhuis; R. W. Munn; P. L A Popelier

doi:10.1063/1.1752879

Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

M. In Het Panhuis, R. W. Munn, P. L A Popelier

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

Abstract

The polarizability of para-nitroaniline and meta-nitroaniline is discussed. The topological partitioning of electronic properties is used for the investigation purpose. It is found that the distributed polarizabilities for atoms are combined into total local or generalized distributed contributions for the ring, amino and nitro functional groups. The results show that the generalized distributed contributions are similar in the two molecules while the local group contributions are transferable between the two molecules only when charge transfer is suppressed.

Original language	English
Pages (from-to)	11479-11486
Number of pages	7
Journal	Journal of Chemical Physics
Volume	120
Issue number	24
DOIs	https://doi.org/10.1063/1.1752879
Publication status	Published - 22 Jun 2004

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title = "Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions",

abstract = "The polarizability of para-nitroaniline and meta-nitroaniline is discussed. The topological partitioning of electronic properties is used for the investigation purpose. It is found that the distributed polarizabilities for atoms are combined into total local or generalized distributed contributions for the ring, amino and nitro functional groups. The results show that the generalized distributed contributions are similar in the two molecules while the local group contributions are transferable between the two molecules only when charge transfer is suppressed.",

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AU - Popelier, P. L A

N1 - Times Cited: 0

PY - 2004/6/22

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N2 - The polarizability of para-nitroaniline and meta-nitroaniline is discussed. The topological partitioning of electronic properties is used for the investigation purpose. It is found that the distributed polarizabilities for atoms are combined into total local or generalized distributed contributions for the ring, amino and nitro functional groups. The results show that the generalized distributed contributions are similar in the two molecules while the local group contributions are transferable between the two molecules only when charge transfer is suppressed.

AB - The polarizability of para-nitroaniline and meta-nitroaniline is discussed. The topological partitioning of electronic properties is used for the investigation purpose. It is found that the distributed polarizabilities for atoms are combined into total local or generalized distributed contributions for the ring, amino and nitro functional groups. The results show that the generalized distributed contributions are similar in the two molecules while the local group contributions are transferable between the two molecules only when charge transfer is suppressed.

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DO - 10.1063/1.1752879

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -

Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions

Abstract

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