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. Author manuscript; available in PMC: 2018 Apr 9.
Published in final edited form as: J Am Chem Soc. 2017 Jan 30;139(5):1842–1855. doi: 10.1021/jacs.6b08415

Figure 6.

Figure 6

Density functional theory (DFT) calculations with natural bond orbital (NBO) analysis of the minimalist p-thiocresol dimer. (a, b) Structure of p-thiocresol dimer used for calculations, derived from the geometry observed crystallographically in 1. (c, d) Two views of the energetically favorable geometric in-phase molecular orbital overlap between the aromatic π donor orbital and the S–H σ* acceptor orbital. Calculations were based on the crystallographically determined 1.26 Å S–H bond length.