Abstract
The total Mulliken charges on the carbon atoms of the vinyl group, populations of S-trans-(N1)conformers, and internal rotation energies were calculated ab initio (HF/6-31G**, MP2/6-31G**, and MP2/6-31G**//AM1) for a series of 2R-5-vinyltetrazoles (R = CH3, C2H5, i-C3H7, t-C4H9, C6H5). The calculation results were compared to the available experimental data.
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Ivashkevich, O.A., Matulis, V.E., Matulis, V.E. et al. Quantum-Chemical Study of Electronic and Steric Structure of Vinyltetrazoles: I. 2-Substituted 5-Vinyltetrazoles. Russian Journal of General Chemistry 74, 134–140 (2004). https://doi.org/10.1023/B:RUGC.0000025181.25271.78
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DOI: https://doi.org/10.1023/B:RUGC.0000025181.25271.78