. Author manuscript; available in PMC: 2019 Mar 26.

Published in final edited form as: Analyst. 2018 Mar 26;143(7):1615–1623. doi: 10.1039/c8an00087e

Table 2:

Experimental IRMPD and IRPD band positions for 2-phenyl-1-ethanolamine and tyramine compared to computed band positions.

2P1EA IRMPD		2P1EA B3LYP/cc-pVTZ (scaling factor 0.960)³⁹		2P1EA IRPD
Band Position/cm⁻¹ (FWHM)	Vibrational mode	Band Position/cm⁻¹	Vibrational mode	Band Position/cm⁻¹ (FWHM)	Vibrational mode
3660 (15) 3645 (12)	OH	3675	OH	3659 (5)	OH
3351 (28) 3310 (17) 3242 (34)	NH₃⁺	3380 3332 3199	NH₃⁺	3305 (30) 3263 (8) 3219 (10)	NH₃⁺
-	-	3093 3084 3075 3060 3055 2994 2892	CH	3096 (20) 3046 (19) 2989 (30)	CH
Tyramine IRMPD		Tyramine B3LYP/cc- pVTZ (scaling factor 0.960)		Tyramine IRPD
3642 (14)	OH	3674	OH	3646 (7)	OH
3346 (35) 3305 (37) 3128 (37)	NH₃⁺	3362 3358 3281	NH₃⁺	3350 (9) 3337 (9) 3187 (13)	NH₃⁺
-	-	3092 3064 3047 3046 3038 2983 2949 2910	CH	3045 (10) 3013 (19) 2975 (29) 2931 (28)	CH