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. Author manuscript; available in PMC: 2009 May 6.
Published in final edited form as: J Phys Chem A. 2008 Jul 30;112(33):7723–7733. doi: 10.1021/jp8043626

Figure 3.

Figure 3

Computed structures (DFT B3LYP/6–31G(d)) of H2PhnTBP’s (left column) and PhnTCHP’s (right column) (n = 0, 2, 4). Distances are in Å. Main distortion modes, recovered by the NSD analysis,22 are shown by the bar graphs. In-plane distortions: A1g, red; B2g, green. Out-of-plane distortions: B1u (ruffling), cyan; B2u (saddling), magenta. (For complete list of modes see Supporting Information, V). Doop and Dip designate total mean-square out-of-plane and in-plane displacements, respectively.