Quantitative classification of covalent and noncovalent H-bonds

Article Abstract:

Bader analysis of the electron density and variation-perturbation partitioning of the intermolecular interaction energy was used to characterize the covalent nature of interactions within various hydrogen bonded molecular aggregates. Analysis showed that the proton acceptor distance approximately 1.8 Angstrom and the ratio of delocalization and electrostatic terms approximately 0.45 constitutes approximately a borderline between covalent and noncovalent hydrogen bonds.

Catalysis, Binding energy

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Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study

Article Abstract:

The ab initio molecular dynamics method along with the puckering analysis provides the new insight into the conformational phase space of nucleabases and pathways of their conformation transformations. The results have demonstrated that, despite the fact that planar geometry corresponds to a minimum on the PES, the geometries of the isolated DNA bases are distributed between many conformations in some space under ambient conditions.

Conformational analysis, Molecular dynamics, Nucleobases

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Heteronuclear intermolecular resonance-assisted hydrogen bonds: The structure of pyrrole-2-carboxamide (PyCa)

Article Abstract:

The crystal and molecular structure of pyrrole-2-carboxamide (PyCa) determined by single crystal X-ray diffraction is presented. The trends are in line with the experimental results presented since in crystals there are centrosymmetric dimers of PyCa.

Molecular structure, Amides, Structure, Atomic properties, Pyrrole, Pyrroles

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