Molecular structure of 3,4-dicyanofuroxan studied by gas electron diffraction. Application of DFT theory and coupled cluster computations

Molecular structure of 3,4-dicyanofuroxan studied by gas electron diffraction. Application of DFT theory and coupled cluster computations Full article

Journal

Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448

Output data

Year: 2023, Volume: 829, Article number : 140770, Pages count : DOI: 10.1016/j.cplett.2023.140770

Authors

Kolesnikova I.N. ¹ , Kolesnikov S.V. ² , Lobanov N.V. ^1,3 , Sharanov None P.Yu. ¹ , Larin A.A. ⁴ , Teslenko F.E. ^1,4 , Fershtat L.L. ⁴ , Shishkov I.F. ¹

Affiliations

1	Department of Chemistry, Lomonosov Moscow State University, Leninsky Gory 1, Moscow 119991, Russian Federation
2	Faculty of Physics, Lomonosov Moscow State University, Leninskie Gory, 1-2, Moscow 119991, Russian Federation
3	Institute of Fine Chemical Technologies, MIREA – Russian Technological University, Vernadsky Avenue, 78, Moscow 119454, Russian Federation
4	Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russian Federation

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.

Kolesnikova I.N. , Kolesnikov S.V. , Lobanov N.V. , Sharanov N.P.Y. , Larin A.A. , Teslenko F.E. , Fershtat L.L. , Shishkov I.F.
Molecular structure of 3,4-dicyanofuroxan studied by gas electron diffraction. Application of DFT theory and coupled cluster computations
Chemical Physics Letters. 2023. V.829. 140770 . DOI: 10.1016/j.cplett.2023.140770 WOS Scopus OpenAlex

Web of science:	WOS:001067360300001
Scopus:	2-s2.0-85169311552
OpenAlex:	W4386002843

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