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Title

Molecular Conformation and Excited-State Dipole Moments of Di- and Tetramethylaminobenzonitrile (DMABN and TMABN)

Authors
Rettig, Wolfgang
Braun, David
Suppan, Paul
Rotkiewicz, Krystyna
Luboradzki, R.
Suwinska, K.
Published in Journal of Physical Chemistry. C. 1993, vol. 97, no. 51, p. 13500-13507
Abstract The conformational analysis of TMABN by three different methods X-ray analysis, photoelectron spectroscopy, and UV molar absorption coefficient yields a twist angle of the dimethylamino group of 60-70° in the ground state, whereas DMABN is not far from planar in qualitative agreement with the predictions from force field calculations (QCFF/PI and MM3). Dipole moment determinations by the thermochromic method agree with those from other methods (solvatochromism, electrochromism and time resolved microwave absorption) in that the excited state dipole moment of TMABN is very large, as well as that of the TICT state of DMABN. Its value increases somewhat with solvent polarity. This is explained by a nuclear polarizability model. The force field calculations are used to predict twist angle values for various sterically hindered DMABN derivatives,
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Research group Groupe Vauthey
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RETTIG, Wolfgang et al. Molecular Conformation and Excited-State Dipole Moments of Di- and Tetramethylaminobenzonitrile (DMABN and TMABN). In: Journal of Physical Chemistry. C, 1993, vol. 97, n° 51, p. 13500-13507. https://archive-ouverte.unige.ch/unige:3026

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Deposited on : 2009-09-21

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