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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 4.

Calculated AmIII3 frequencies and normal mode compositions for NMA and NMA-H2O complexes

Am III3/ cm-1 PED (>5%)
NMA 1241 C-N s (29) N-H ib (22) C=O ib (14) C-C s (11) N-C s (5)
NMA-HB(A) 1263 N-H ib (27) C-N s (26) C=O ib (13) C-C s (10)
NMA-perturb (A)l 1260 N-H ib (28) C-N s (25) C=O ib (13) C-C s (10)
NMA-HB(B) 1264 C-N s (33) N-H ib (18) C=O ib (14) C-C s (10) N-C s (6)
NMA-perturb (B)m 1252 C-N s (30) N-H ib (22) C=O ib (14) C-C s (11) N-C s (5)
l

NMA-perturb (A)-perturbed NMA structure representing geometry of C=O hydrogen bonded NMA-water complex without the water molecule.

m

NMA-perturb (B)-perturbed NMA structure representing geometry of NH hydrogen bonded NMA-water complex without the water molecule.