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. Author manuscript; available in PMC: 2008 Sep 9.
Published in final edited form as: J Am Chem Soc. 2005 Dec 14;127(49):17488–17493. doi: 10.1021/ja054935x

Table 1.

Electric field gradient tensor elements for 3-methyl-indolea.

Ring Position Vxx (perpendicular to bond, in plane) Vyy (normal to ring) Vzz (along C-2H bond) η
2 −0.1357 −0.1678 0.3037 0.106
−0.1310 −0.1633 0.2943 0.110
4 −0.1380 −0.1586 0.2966 0.069
−0.1335 −0.1534 0.2869 0.069
5 −0.1371 −0.1608 0.2979 0.080
−0.1326 −0.1557 0.2883 0.080
6 −0.1373 −0.1600 0.2973 0.076
−0.1330 −0.1550 0.2880 0.076
7 −0.1365 −0.1610 0.2975 0.082
−0.1321 −0.1558 0.2879 0.082
a

In atomic units, 1 au = 1 e(4πε0)−1a0−3 = 9.71736×1021 Vm−2.

Top row: B3LYP/6−311++G(2df,2pd)//B3LYP/6−311G** values; bottom row: B3LYP/aug+cc-pVTZ//B3LYP/6311F(2df,2pd) values. See Methods. The asymmetry parameter (η) is calculated as (|Vyy|−|Vxx|)/|Vzz|. The local principal axis z is aligned in all cases to within 0.05° with the C-2H bond.