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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.
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BMC Chemistry

ISSN: 2661-801X

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