Long-range σ-π interactions in tetrahydro-4H-thiopyran end-capped oligo (cyclohexylidenes). Photo-electron spectroscopy, ab Initio SCF MO calculations, and Natural …

…, S Bethke, LW Jenneskens, R Gleiter…

Index: Marsman, Albert W.; Havenith, Remco W. A.; Bethke, Sabine; Jenneskens, Leonardus W.; Gleiter, Rolf; Van Lenthe, Joop H.; Lutz, Martin; Spek, Anthony L. Journal of Organic Chemistry, 2000 , vol. 65, # 15 p. 4584 - 4592

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Citation Number: 23

Abstract

Long-range σ-π interactions in tetrahydro-4H-thiopyran end-capped oligo (cyclohexylidenes) were identified by He (I) photoelectron spectroscopy (PES) and ab initio RHF/6-31G* calculations. The vertical ionization energies I v, j of the highest occupied molecular orbitals (MO's) were assigned using Koopmans' theorem (I v, j=-ε j) and by correlation with the ionizations of related reference compounds. The experimental (PES) ...