Organic letters

DFT Calculations on [6.8] Cyclacenes and CpCo-Capped [4.8] Cyclacenes

B Esser, JA Raskatov, R Gleiter

Index: Kawka, Dieter; Mues, Peter; Vogel, Emanuel Angewandte Chemie, 1983 , vol. 95, # 12 p. 1006 - 1007

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Citation Number: 15

Abstract

... Volume: Page: ... 6.8] n cyclacenes (n = 3−8) and for CpCo-capped [4.8] n cyclacenes (n = 3, 4). The geometrical parameters were optimized using the density functional theory (DFT) 11 by applying the three-parameter hybrid functional by Becke (B3) 12 and the ...