Nitrocyclopropyl-Anion: A Triplet Ground State Molecule??

✍ Scribed by Hans-Ulrich Wagner; Gernot Boche

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: German
• Weight: 120 KB
• Volume: 66
• Category: Article
• ISSN: 0018-019X
• DOI: 10.1002/hlca.19830660317

✦ Synopsis

Abstract

STO‐3G calculations show that the nitrocyclopropyl anion prefers a triplet ground state with a tetrahedral C(α)‐atom and a perpendicular orientation of the three‐membered ring and the NO~2~‐group, 1–90° (Table 1). This unusual result is in agreement with recent experimental findings of Kai et al. (Helv. Chim. Acta 65, 137 (1982)). Other NO~2~‐anions as well as all CHO‐, COOH‐ and CN‐substituted anions 2–12, have singlet ground states 2–0°–12–0° (Table 1), in agreement with copious experimental data (Wagner & Boche, Z. Naturforsch. 37b, 1339 (1982)).