Hydrogen Bonding, Lecture notes of Chemistry

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H A

H B



V i n t

int (^2)

V V

V

R R

C A Cb

R

2 a^ ngularpart

CA b

R

3 a^ ngularpart

A B

R

4 a^ ngularpart

A BQ

R

angularpart

CA B

R

1.93 A

1.97 Å

1.82 Å

H-O=C angle

H-O=C-C

dihedral angle

1.61 A

the binding energy of the complex (kcal/mol)

NBO's estimate of the charge transfer energy (kcal/mol)

y = 3.6x - 13 R = 0.

2.36 Å

2.44 A

2.47 A

favored TS: NCIPlot

Dr. Alan Hyde

• neither the NBO or AIM-based NCIPlot methods

show the putative formyl C-H…O hydrogen bond