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. Author manuscript; available in PMC: 2013 Aug 13.
Published in final edited form as: J Phys Chem A. 2007 Oct 5;111(42):10849–10860. doi: 10.1021/jp073197r

Table 5.

Main Bond Lengths (Å) of the S0 State AI-BA(4) Structure in MeOH with 0, 1, 2 and 3 Explicit H-Bonding CH3OH Molecules.a

Bond +0CH3OH +1CH3OH(I) +2CH3OH(I,II) +3CH3OH(I,II,III)
C2–C3 1.427 1.435 1.443 1.444
C3–C4 1.393 1.382 1.381 1.380
C4–C5 1.416 1.414 1.418 1.418
C5–C6 1.387 1.385 1.384 1.383
C6–C7 1.421 1.420 1.424 1.425
C7–C8 1.451 1.445 1.442 1.441
C7–C9 1.450 1.445 1.447 1.444
C1–C19 1.369 1.373 1.373 1.373
C16–C17 1.371 1.385 1.390 1.390
a

See atomic labels of AI-BA(4) in Chart 2, and the CH3OH molecular positions of I, II, and III in Figure 7. Geometries were optimized using the COSMO model in ADF.