Electronic structure and thermal decomposition of 5-methyltetrazole studied by UV photoelectron spectroscopy and theoretical calculations

Density Functional Theory Study of the Photoelectron Spectra of 5-Methyltetrazole

“…4 The energies of the four forms are summarized in Table 1. Although several¯gures in Pinto et al 1 show the 2T structure of 2H-5MTZ, the 2C form has the lowest energy. Our bond distances agree with those of Pinto et al 1 to within 0.001 # A.…”

“…Although several¯gures in Pinto et al 1 show the 2T structure of 2H-5MTZ, the 2C form has the lowest energy. Our bond distances agree with those of Pinto et al 1 to within 0.001 # A. The lower-energy structures of the two tautomers, namely IT and 2C, are shown in Fig.…”

“…In particular, the molecule 5-methyltetrazole (5MTZ) has received recent attention because it can exist as two tautomers: 1H and 2H forms. Pinto et al 1,2 provided not only a review of the tautomerism aspects of 5MTZ, but also a report of the electronic structure and thermal decomposition using UV photoelectron spectroscopy (PES) and theoretical calculations with ab initio methods. Valence and core-electron ionization energies were studied with He(I) PES as well as synchrotron radiation.…”

“…Although Pinto et al used both MP2 and B3LYP methods to compare the stability of the tautomers, they used only the MP2 geometry with OVGF and P3 methods for the calculated valence ionization energies. 1 For the core-electron binding energie (CEBEs), they use ÁSCF method with HF geometry. 2 On the other hand, we have developed reliable DFT procedures to compute vertical ionization energie (VIEs) of both valence and core electrons of organic and other small molecules 3 and wish to con¯rm or modify the assignment of the experimental PES of both valence and core electrons.…”

UV-induced proton transfer in 3-amino-1,2,4-triazole

“…Such tautomerism involves the hydrogen migration between different nitrogen atoms within the ring. Knowledge of the tautomeric preferences in organic molecules, especially in tetrazoles and triazoles, is of importance since their functionality or physicochemical activity may be tautomer sensitive [14][15][16][17]. A number of papers have been published concerning different triazole tautomers, solvent effects on the equilibria between them [18][19][20][21] as well as the proton transfer phenomena in azole-based coordination polymers [22].…”