Equilibrium molecule structure of 5,6-diaminofurazano[3,4-b]pyrazine by gas electron diffraction

Equilibrium molecule structure of 5,6-diaminofurazano[3,4-b]pyrazine by gas electron diffraction Научная публикация

Журнал

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

Вых. Данные

Год: 2026, Том: 895, Номер статьи : 142884, Страниц : 6 DOI: 10.1016/j.cplett.2026.142884

Ключевые слова

5,6-diaminofurazano[3,4-b]pyrazine, Gas electron diffraction, Equilibrium molecular structure, Quantum chemical calculations

Авторы

Kolesnikova I.N. ¹ , Sharanov P.Yu. ¹ , Fershtat L.L. ^2,3 , Shishkov I.F. ¹

Организации

1	Department of Сhemistry, Lomonosov Moscow State University, Leninskie Gory 1, 119991 Moscow, Russian Federation
2	N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russian Federation
3	National Research University Higher School of Economics 101000, Myasnitskaya str., 20 Moscow, Russian Federation

The equilibrium (re) molecular structure of gaseous 5,6-diaminofurazano[3,4-b]pyrazine was determined by means of gas electron diffraction analysis augmented by quantum chemical calculations at CCSD(T)/cc-pVTZ level of theory. It was found that molecule possesses C2 symmetry, the following geometrical values were found (Å/degrees): re(Osingle bondN) 1.382(6), re(Nsingle bondC)furoxan 1.305(7), re(С-С) 1.445(16), re(Csingle bondN)pyrazine 1.358(6), re(N-CNH2) 1.293(6), re(CNH2-CNH2) 1.449(16), re(C-NH2) 1.375(8), re(Nsingle bondH)av 1.008(7), ∠e(N-O-N) 113.0(5), ∠e(O-N-C) 104.2(9), ∠e(N-C-C)furoxan 109.3(6), ∠e(N-CNH2-N) 124.1(6), ∠e(C-N-CNH2) 113.4(4), ∠e(N-C-NH2) 118.3(7). Peculiarities of 5,6-diaminofurazano[3,4-b]pyrazine molecular structure were discussed in terms of natural bond orbitals analysis and electron density analysis by Bader's method.

Kolesnikova I.N. , Sharanov P.Y. , Fershtat L.L. , Shishkov I.F.
Equilibrium molecule structure of 5,6-diaminofurazano[3,4-b]pyrazine by gas electron diffraction
Chemical Physics Letters. 2026. V.895. 142884 :1-6. DOI: 10.1016/j.cplett.2026.142884 WOS Scopus OpenAlex

Поступила в редакцию:	10 мар. 2026 г.
Принята к публикации:	18 мая 2026 г.
Опубликована online:	20 мая 2026 г.

≡ Web of science:	WOS:001781699000001
≡ Scopus:	2-s2.0-105039759299
≡ OpenAlex:	W7161822292