ESI Table S1. 	Computed heavy atom bond lengths for NPB along with
                experimentally measured values for related molecules:
                1-aminonaphthalene, aniline and benzidine. 
                Values are in angstroms (Å). 
                (Halls et al., Structure and infrared (IR) assignments
                of the OLED material: NPB, 2001)


-----------------------------------------------------------
                  NPB           1-aminonaphthalene
  Bond          B3LYP/6-31G(d)   Exp(a)
-----------------------------------------------------------
   R1            1.3829          1.3541
   R2            1.4124          1.4137
   R3            1.3757          1.3526
   R4            1.4204          1.4103
   R5            1.4213          1.4016
   R6            1.3758          1.3424
   R7            1.4151          1.4006
   R8            1.3772          1.3650
   R9            1.4210          1.4101
  R10            1.4347          1.4125
  R11            1.4353          1.4273
  R12            1.4310          1.4708
----------------------------------------------------------
                  NPB           aniline
  Bond          B3LYP/6-31G(d)   Exp(b)  Exp(c)   Exp(d)
----------------------------------------------------------
  R13            1.4222          1.4020  1.3984  1.3746
  R14            1.4044          1.3970  1.3854  1.3790
  R15            1.3941          1.3940  1.3664  1.3750
  R16            1.3960          1.3960  1.3912  1.3683
  R17            1.3969          1.3960  1.3869  1.3614
  R18            1.3929          1.3940  1.3795  1.3765
  R19            1.4047          1.3970  1.4030  1.3860
----------------------------------------------------------
                  NPB           benzidine
  Bond          B3LYP/6-31G(d)   Exp(e)  Exp(f)    Exp(g)
----------------------------------------------------------
  R20            1.4176          1.4225  1.4000   1.4063
  R21            1.4035          1.3770  1.3870   1.3800
  R22            1.3916          1.3717  1.3863   1.3660
  R23            1.4048          1.3914  1.3918   1.3953
  R24            1.4071          1.4013  1.4082   1.3842
  R25            1.3893          1.3619  1.3805   1.3876
  R26            1.4066          1.3818  1.3860   1.3768
  R27            1.4810          1.4727  1.4831   1.4929
----------------------------------------------------------

(a) R.Basaran, S.Q. Dou and A. Weiss, Struct. Chem., 1993, 4, 219.
(b) D.G. Lister, J.K. Tyler, J.H. Hog and N.W. Larsen, J. Mol. Struc.,
 1974, 23, 253.
(c) M. Fukuyo, K. Hirotsu and T. Higuchi, Acta Crystallogr. Sect. B,
 1982, 38, 640.
(d) K.A. Abboud, L.A. Villanueva and J.M. Boncella, Acta Crystallogr.
 Sect. C (Cr.Str.Comm.), 1993, 49, 1848.
(e) O. Ermer and A. Eling, J. Chem. Soc. Perkin Trans., 1994, 2, 925.
(f) K. Yakushi, N. Tachikawa, I. Ikemoto and H. Kuroda, Acta Crystallogr.
Sect. B, 1975, 31, 738.
(g) N. Tachikawa, K. Yakushi and H. Kuroda, Acta Crstallogr. Sect. B,
1974, 30, 2770.