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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 2.

Calculated charge distribution of isolated, water hydrogen bonded and perturbed NMA molecule

Atom eqgas fqHB(A) gqprt(A) hqHB(B) iqprt(B)
C1 0.670 0.684 0.665 0.669 0.669
N2 -0.636 -0.622 -0.632 -0.653 -0.634
O3 -0.642 -0.681 -0.643 -0.658 -0.645
H4 0.383 0.390 0.387 0.419 0.384
C5 -0.659 -0.656 -0.659 -0.661 -0.658
C6 -0.377 -0.377 -0.368 -0.374 -0.376
H7 0.229 0.231 0.229 0.223 0.229
H8 0.194 0.231 0.229 0.204 0.193
H9 0.229 0.197 0.194 0.223 0.229
H10 0.188 0.195 0.192 0.184 0.188
H11 0.188 0.207 0.199 0.184 0.188
H12 0.232 0.218 0.226 0.228 0.232
j ΣqNMA 0.000 0.017 0.000 -0.011 0.000
  O13 N/A -0.958 -0.938
  H14 N/A 0.489 N/A 0.475 N/A
  H15 N/A 0.453 0.475
Water  k ΣqWater N/A -0.017 N/A 0.011 N/A
e

qgas — natural atomic charges of NMA molecule with gas-phase geometry

f

qHB(A) — natural atomic charges of NMA H-bonded at the carbonyl

g

qprtA -natural atomic charges of NMA with HB(A) perturbed geometry

h

qHB(B) — natural atomic charges of NMA H-bonded at the N-H

i

qprtB - natural atomic charges of NMA with HB(B) perturbed geometry

j

ΣqNMA — sum of natural atomic charges of corresponding NMA species

k

ΣqWater — sum of natural atomic charges of water molecule