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Issue 10, 2011
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A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes

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Abstract

In a joint experimental and theoretical study, the UV/Vis absorption spectra of the three isomers (ortho, meta, para) of nitrobenzaldehyde (NBA) were analyzed. Absorption spectra are reported for NBA vapors, cyclohexane and acetonitrile solutions. All spectra are poor in vibronic structure and hardly affected in shape by the surroundings (vapor or solution). Moderate solvatochromic shifts of ∼−0.2 eV are measured. For all isomers vertical transition energies, oscillator strengths, and excited state dipole moments were computed using the MS-CASPT2/CASSCF and CC2 methods. Based on these calculations the experimental transitions were assigned. The spectra of all isomers are characterized by weak (εmax ≈ 100 M−1 cm−1) transitions around 350 nm (3.6 eV), arising from nπ* absorptions starting from the lone pairs of the nitro and aldehyde moieties. The next band of intermediate intensity peaking around 300 nm (4.2 eV, εmax ≈ 1000 M−1 cm−1) is dominated by ππ* excitations within the arene function. Finally, strong absorptions (εmax ≈ 10 000 M−1 cm−1) were observed around 250 nm (5.0 eV) which we ascribe to ππ* excitations involving the nitro and benzene groups.

Graphical abstract: A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes

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Publication details

The article was received on 30 Jul 2010, accepted on 07 Dec 2010 and first published on 17 Jan 2011


Article type: Paper
DOI: 10.1039/C0CP01372B
Citation: Phys. Chem. Chem. Phys., 2011,13, 4269-4278
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    A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes

    V. Leyva, I. Corral, T. Schmierer, P. Gilch and L. González, Phys. Chem. Chem. Phys., 2011, 13, 4269
    DOI: 10.1039/C0CP01372B

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