SciELO - Scientific Electronic Library Online

vol.66The synthesis and sharacterization of several corrolesDecoration of multi-walled carbon nanotubes by metal nanoparticles and metal oxides using chemical evaporation method author indexsubject indexarticles search
Home Pagealphabetic serial listing  

South African Journal of Chemistry

On-line version ISSN 1996-840X
Print version ISSN 0379-4350


ZHAO, Ning Ning et al. Intermolecular interactions and thermodynamic properties of 3,6-diamino-1,2,4,5-tetrazine-1,4-dioxide dimers: A density functional theoretical study. S.Afr.j.chem. (Online) [online]. 2013, vol.66, pp.00-00. ISSN 1996-840X.

Three fully optimized structures of 3,6-diamino-1,2,4,5-tetrazine-1,4-dioxide (LAX-112) dimers have been obtained with the density functional theory (DFT) method at the B3LYP/6-311++G level. Vibrational frequency calculations were carried out to ascertain that each structure is a minimum (no imaginary frequencies). The intermolecular interaction energy is calculated with the basis set superposition error (BSSE) correction and zero point energy (ZPE) correction. The greatest corrected binding energy among the three dimers is -42.38 kJ mol-1. The charge redistribution mainly occurs on the adjacent O(N)......H atoms between submolecules and the charge transfer between two subsystems is very small. Natural bond orbital (NBO) analysis was performed to reveal the origin of the interaction. Based on the vibrational analysis, the standard thermodynamic functions (heat capacities (cop), entropies (m) and enthalpies (m)) and the changes of thermodynamic properties from the monomer to dimer with the temperature ranging from 200.00 K to 800.00 K have been obtained using statistical thermodynamics. The results show that the strong hydrogen bonds dominantly contribute to the dimers, while the bonding energies are not only determined by the hydrogen bonding. The dimerization process of dimer II can occur spontaneously at room temperature.

Keywords : 3,6-Diamino-1,2,4,5-tetrazine-1,4-dioxide (LAX-112); intermolecular interaction; density functional theory (DFT); natural bond orbital (NBO) analysis; thermodynamic properties.

        · text in English     · English ( pdf )


Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License