HYDROGEN BONDING IN THE CRYSTAL OF 1,1′-((1E,1′E)-(PYRIDINE-3,4-DIYLBIS (AZANYLYLIDENE))BIS(METHANYLYLIDENE))-BIS(NAPHTHALEN-2-OL) ACETONITRILE SOLVATE: COMBINED EXPERIMENTAL AND THEORETICAL STUDY

被引：2

作者：

Mardaleishvili, I. R. ^{[1
]}

Vologzhanina, A. V. ^{[4
]}

Novikov, A. S. ^{[3
]}

Shienok, A., I ^{[1
]}

Kol'tsova, L. S. ^{[1
]}

Zaichenko, N. L. ^{[1
]}

Nadtochenko, V. A. ^{[1
]}

Tskhovrebov, A. G. ^{[1
,2
]}

机构：

[1] Russian Acad Sci, Semenov Fed Res Ctr Chem Phys, Moscow, Russia

[2] Peoples Friendship Univ Russia, Moscow, Russia

[3] St Petersburg State Univ, St Petersburg, Russia

[4] Russian Acad Scieces, Nesmeyanov Inst Organoelement Cpds, Moscow, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2022年 / 63卷 / 04期

关键词：

azomethines; Schiff bases; imines; hydrogen bonding; weak interactions; DFT; ULTRAFAST PHOTOINDUCED PROCESSES;

D O I：

10.1134/S002247662204014X

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The title compound, 1,1'-((1E,1'E)-(pyridine-3,4-diylbis(azanylylidene))bis(methanylylidene))bis (naphthalen-2-ol) (1), was synthesized and structurally characterized. The compound cocrystallized with one MeCN molecule. Interestingly, one of two salicylaldehyde Schiff base fragments exists in enol form, while the other one - in a ketone form. Moreover, cocrystallized acetonitrile molecule forms hydrogen bonding with three hydrogen atoms of the dye molecule. The nature and energies of intermolecular and intramolecular hydrogen bonds were studied theoretically using DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method).

引用

页码：626 / 633

页数：8