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. Author manuscript; available in PMC: 2009 Sep 25.
Published in final edited form as: J Phys Chem B. 2008 Aug 28;112(38):11873–11877. doi: 10.1021/jp8057355

Table 3.

Calculated frequencies and normal mode composition of d-NMA and d-NMA-D2O complexes

Am II’/ cm-1 PED (>5%) Am I/(cm-1) PED (>5%)
d-NMA 1487 CH3 ab’ (59) CH3
rock’ (9) CH3 sb
(8) C-N s (8) N-D
ib (3)		 1704 C=O s (82) C-N s
(7) C-C s (4)
Fermi band 839+606* C-Ns + C=O inp b
d-NMA-HB(A) 1485 CH3 ab’ (51) CH3
ab (19) CH3 rock
(12) C-N s (6)		 1681 C=O s (75) C-N s
(9) NCC def (7)
C-C s (3)
Fermi band 851+614* C-N s + C=O inp
b
d-NMA-HB(B) 1489 CH3 ab (55) C-N s
(10) CH3 rock’ (9)
CH3 ab (7) ND ib
(4)		 1694 C=O s (75) C-N s
(9) NCC def (7)
C-C s (3)
Fermi band 846+616* C-N s + C=O inp
b
*

combinational band which is in Fermi resonance with the CH3 asymmetric bending fundamental