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35 Cl NMR spectra were measured using the highest-temperature solid phase of n-C x H (2x+1)  NH 3 Cl and n-C x H (2x+1) ND 3 Cl (x=5−10). The observed quadrupole coupling constants (e 2 Qqh −1 ) decreased upon heating in this phase, and significant frequency differences of ca. 20 − 30 kHz were detected between the -NH 3  and -ND 3  analogs. In the low-temperature range of this phase, the observed e 2 Qqh −1  values for x = 8,10 were larger than those for x = 5,7, 9, which is attributable to the even-odd effect. Point-charge calculation was employed to explain this effect, in which the geometrical parameters and electric charge distributions of the cations were estimated using the B3LYP/6- 31G* and B3LYP/6-31+G** method, respectively. The results show that the double-layer width between the Cl −  ions at the 2a and 4f sites strongly contributes to the e 2 Qqh −1  value.

Even-Odd Effect of 35 Cl Quadrupole Coupling Constants in Solid n-Alkylammonium Chlorides (C 5 - C 10 )