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Table 2 The interaction energies and bond lengths of three aromatic Hp-π interaction pairs ((CH 3 ) 2 NH–C 6 H 6 , CH 3 OH–C 5 H 5 N, and NMA–C 6 H 6 )

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

  (CH3)2NH–C6H6 CH3OH–C5H5N NMA–C6H6
Position Center N Center
a Energy -18.1457 -14.8525 -22.2329
b Bond 2.4100 2.4500 2.5850
  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).
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BMC Chemistry

ISSN: 2661-801X

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