Intermolecular interaction of guanidine and 2H-tetrazole: Enthalpy formation of guanidinium tetrazolate in the gas phase

Add time:09/06/2019    Source:sciencedirect.com

The different complexes of the most stable tautomer of tetrazole (2H-tetrazole) with guanidine were optimized in the gas phase to find the most stable structure of guanidinium tetrazolate (GT). The calculations were performed using density functional theory (DFT) employing wB97XD functional and aug-cc-pVDZ basis set. Frequency calculations were performed for finding the stability order of the complexes of GT based on their calculated standard free energies (G°). The Böltzmann population ratios of the complexes were determined using their calculated G°. The standard enthalpy formation (ΔfH°) of each complex was calculated using the ΔfH° of 2H-tetrazole and guanidine considering the calculated interaction energy between them. The basis set superposition error (BSSE) was applied to correct the interaction energies. The average value of ΔfH° for GT in the gas phase, calculated in this work, is equal to 62.51 kcal/mol which has been reported for the first time.

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