Molecular structure of 3,4-dicyanofuroxan studied by gas electron diffraction. Application of DFT theory and coupled cluster computationsстатья
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Дата последнего поиска статьи во внешних источниках: 20 февраля 2024 г.
Аннотация:Equilibrium molecular structure of 3,4-dicyanofuroxan has been determined been determined for the first time by means of gas electron diffraction (GED) and quantum chemical (QC) calculations. The GED values have been compared to those obtained from QC computations at different levels of theory. It has been discovered that the value of the O1 − N2 bond is very sensitive to the QC method applied. The best fit to the experimental data has performed CCSD(T)/cc-pVTZ, whereas DFT methods has been found to be less accurate. Peculiar features 3,4-dicyanofuroxan molecular structure have been revealed by applying NBO, AIM and NCI analyses.