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Restricted Geometry Optimization: A Different Way To Estimate Stabilization Energies for Aromatic Molecules of Various Types

✍ Scribed by Bao, Peng; Yu, Zhong-Heng

Book ID: 118241002
Publisher: American Chemical Society
Year: 2007
Tongue: English
Weight: 339 KB
Volume: 111
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp067440i

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📜 SIMILAR VOLUMES

Vibrational spectrum and molecular struc

Vibrational spectrum and molecular structure of triphenylamine monomer: A combined matrix-isolation FTIR and theoretical studyElectronic supplementary information (ESI) available: Fig. S1 provides atom numbering and Table S1 optimized geometry parameters and rotational constants for the TPA molecule. Table S2 provides a list of calculated frequencies and descriptions for fully symmetrical (A1) vibrations in the TPA monomer. Figs. S2?S4 present changes in the TPA molecule geometry during potential energy scans with different symmetry restrictions.See http://www.rsc.org/suppdata/cp/b3/b306489a/

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