Singlet states of benzonitrile and p-dimethylaminobenzonitrile

Frederick D Lewis; Bruce Holman

doi:10.1021/j100455a023

Singlet states of benzonitrile and p-dimethylaminobenzonitrile

Frederick D Lewis^*, Bruce Holman

^*Corresponding author for this work

Chemistry

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

28 Scopus citations

Abstract

The effect of nitrile geometry (linear vs. bent) on the singlet-state properties of benzonitrile and p-dimethylaminobenzonitrile has been investigated by means of INDO/S calculations. A low-energy bent singlet state of benzonitrile has been identified and apparently is the hidden state previously detected by Huang and Lombardi. The role of this state in the photochemical cycloaddition reactions of benzonitrile is discussed. A low-energy bent state has also been identified for p-dimethylaminobenzonitrile; however, it does not appear to be either of the two fluorescent states observed for this molecule.

Original language	English (US)
Pages (from-to)	2326-2328
Number of pages	3
Journal	Journal of Physical Chemistry
Volume	84
Issue number	18
DOIs	https://doi.org/10.1021/j100455a023
State	Published - Jan 1 1980

ASJC Scopus subject areas

General Engineering
Physical and Theoretical Chemistry

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abstract = "The effect of nitrile geometry (linear vs. bent) on the singlet-state properties of benzonitrile and p-dimethylaminobenzonitrile has been investigated by means of INDO/S calculations. A low-energy bent singlet state of benzonitrile has been identified and apparently is the hidden state previously detected by Huang and Lombardi. The role of this state in the photochemical cycloaddition reactions of benzonitrile is discussed. A low-energy bent state has also been identified for p-dimethylaminobenzonitrile; however, it does not appear to be either of the two fluorescent states observed for this molecule.",

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N2 - The effect of nitrile geometry (linear vs. bent) on the singlet-state properties of benzonitrile and p-dimethylaminobenzonitrile has been investigated by means of INDO/S calculations. A low-energy bent singlet state of benzonitrile has been identified and apparently is the hidden state previously detected by Huang and Lombardi. The role of this state in the photochemical cycloaddition reactions of benzonitrile is discussed. A low-energy bent state has also been identified for p-dimethylaminobenzonitrile; however, it does not appear to be either of the two fluorescent states observed for this molecule.

AB - The effect of nitrile geometry (linear vs. bent) on the singlet-state properties of benzonitrile and p-dimethylaminobenzonitrile has been investigated by means of INDO/S calculations. A low-energy bent singlet state of benzonitrile has been identified and apparently is the hidden state previously detected by Huang and Lombardi. The role of this state in the photochemical cycloaddition reactions of benzonitrile is discussed. A low-energy bent state has also been identified for p-dimethylaminobenzonitrile; however, it does not appear to be either of the two fluorescent states observed for this molecule.

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Singlet states of benzonitrile and p-dimethylaminobenzonitrile

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