Skip to main content

Advertisement

Table 1 The polar hydrogen-π (Hp-π) interactions between three small molecular interaction pairs (CH 3 OH–H 2 CO, NMA–C 2 H 4 , and CH 3 OH–C 2 H 4 )

From: Theoretical study on the polar hydrogen-π (Hp-π) interactions between protein side chains

Vacuum CH3OH–H2CO NMA–C2H4 CH3OH–C2H4
C O C Bond C Bond
a Energy -3.6370 -11.0838 -11.2956 -12.8848 -11.3071 -12.8871
b Bond 2.6856 2.3277 2.6500 2. 5943 2.6453 2.5354
c Solvent Acting position Water (ϵ = 78.39) Acetonitrile (ϵ = 35.9) Cyclohexane (ϵ = 2.0)
CH3OH-CH2O Oxygen -2.3002 -2.5012 -6.7355
CH3OH-C2H4 Bond center -6.8966 -6.9797 -8.8056
  1. a Interaction energies are in kJ/mol, calculated using CCSD/6-311 + G(d,p) plus ghost atom H-Bq.
  2. b Bond lengths are in angstrom (Å).
  3. c Energies in solutions are calculated using CCSD + PCM method.