The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation

Abstract

Using ab initio methods of quantum chemistry the structure and spectral properties for molecular complexes, which were formed by monomer of phenilon С-2 chain, including some intra- and intermolecular hydrogen bonding effects as well as electrostatic interactions with evaluation of their contributions in total stabilization energy, have been investigated at natural bond orbitals theory. It is shown, that the overlapping of n1,2(O)→ σ*(NН) type with energies 15.4 and 9.5 kJ/mol, which correspond to the strong hydrogen bonding between amide groups, is a main direction for co-operating of some area for structural fragments of macromolecules. The proposed theoretical models are validated in reflection of spectral and energetic parameters for investigating system.

Keywords

• ab initio calculation, atomic charge, stabilization energy E(2), basis sets superposition error, scale factor, vibrational spectrum, hydrogen bond