Acetaldehyde–acetaldehyde, formaldehyde–formaldehyde, pyrrole–pyrrole, and acetaldehyde/formaldehyde–pyrrole H-bonds: quantum chemical calculations
Abstract
The significance of classical N-H…O, and non-classical N-H…π, C-H…O, and C-H…π H-bonds in biological processes is well-known. These H-bonds in the acetaldehyde, formaldehyde, and pyrrole self-associates, and acetaldehyde/formaldehyde–pyrrole heteroassociates have been characterized using quantum chemical parameters such as second-order perturbation energy, electron density, Laplacian of electron density, etc. All the criteria proposed for H-bonds in literature are not found to be strictly adhered by these H-bonds. Significant differences in the computed theoretical parameters between classical N-H…O, and the non-classical C-H…O/N-H… π/C-H… π H-bonds are observed.
Fields of Study & Subjects
Crystallography and molecular interactions
Advanced Chemical Physics Studies
Spectroscopy and Quantum Chemical Studies
Publication details
- Journal / source
- Molecular Crystals and Liquid Crystals
- Volume
- 770
- Issue
- 6
- Pages
- 808–827
- Publication date
- 28 February 2026
- Language
- EN