The conformational behavior of isomeric phenylpyrroles has been investigated at the STO-3G level optimizing the most significant geometrical parameters. The energy min. of both isomers correspond to slightly nonplanar conformations and rigid-rotor potentials provide a good approxn. to the more accurate flexible rotor ones. Fourier expansions of the torsional potential have then been used to analyze the interplay of conjugative, steric, and electrostatic interactions in detg. the conformational behavior of phenylpyrroles.

Conformational behavior of aromatic systems. Part X. Isomeric phenylpyrroles.

MINICHINO, Camilla
1987

Abstract

The conformational behavior of isomeric phenylpyrroles has been investigated at the STO-3G level optimizing the most significant geometrical parameters. The energy min. of both isomers correspond to slightly nonplanar conformations and rigid-rotor potentials provide a good approxn. to the more accurate flexible rotor ones. Fourier expansions of the torsional potential have then been used to analyze the interplay of conjugative, steric, and electrostatic interactions in detg. the conformational behavior of phenylpyrroles.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11563/2588
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