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The Optical Activity of the Amide Chromophore, I. MO-Theoretical calculation of the long-wavelength optical activity of γ-lactams and of related isoelectronic molecules

✍ Scribed by Rudolf E. Geiger; Georges H. Wagnière

Publisher: John Wiley and Sons
Year: 1975
Tongue: German
Weight: 933 KB
Volume: 58
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19750580310

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✦ Synopsis

Abstract

The rotational strength of the longest‐wavelength electronic transition in some simple γ‐lactams and some related isoelectronic molecules is calculated using the CNDO‐CI method. Qualitative agreement with experimental values is obtained. In all investigated systems the long‐wavelength transition corresponds to the nπ* transition. A quadrant rule seems to hold for this transition.

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MO-Calculation of the Optical Activity o

MO-Calculation of the Optical Activity of Oligopeptides. I. Computational Procedure and Application to Small Helices

✍ Georges Wagnière; Max Iseli; Rudolf Geiger; Werner Gans 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 German ⚖ 661 KB

## Abstract All‐valence electron calculations on the chiroptic properties of oligopeptides rapidly become intractable, as the size of the molecule increases. A __Frozen Core__ procedure is here proposed, which is inspired by the PPP method. It takes explicitly into account only the (pseudo) π elect