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. Author manuscript; available in PMC: 2015 Dec 16.
Published in final edited form as: J Chem Phys. 2014 Sep 14;141(10):104305. doi: 10.1063/1.4894501

TABLE IV.

Nuclear quadrupole coupling constant for the Al nucleus and Al-C bond distances for some Al-containing species.

Species eQq (Al) (MHz) Al-C (Å)
AlCCH −42.3917 (65) a 1.986 b
AlCCCN −38.5993 (8) c 2.008 d
AlCN −37.2225 (29) e 2.015 f
a

Reference 21.

b

Reference 37.

c

This work.

d

Theoretical value of this work.

e

Reference 33.

f

Theoretical value from Ref. 35.