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- W4386002843 endingPage "140770" @default.
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- W4386002843 abstract "Equilibrium molecular structure of 3,4-dicyanofuroxan has 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 applied in this work have been found to be less accurate. Peculiar features of 3,4-dicyanofuroxan molecular structure have been revealed by applying NBO, AIM and NCI analyses." @default.
- W4386002843 created "2023-08-20" @default.
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- W4386002843 date "2023-10-01" @default.
- W4386002843 modified "2023-10-07" @default.
- W4386002843 title "Molecular structure of 3,4-dicyanofuroxan studied by gas electron diffraction. Application of DFT theory and coupled cluster computations" @default.
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- W4386002843 doi "https://doi.org/10.1016/j.cplett.2023.140770" @default.
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