Геометрические характеристики, полученные оптимизацией моногидрата триэтиленгликользамещенного фталонитрила в газовой фазе методом DFT/B3LYP/6-31G(d,p), согласуются с данными рентгеноструктурного анализа. <...> N 3 UDC: 547.525.3:54.057 SYNTHESIS AND STRUCTURE OF 4-(9-HYDROXY-1,4,7-TRIOXYNONYL)PHTHALONITRILE A.S. Kuznetsova, M.V. Dmitriev, A.V. Zav’yalov, O.I. Koifman, M.K. Islyaikin Alexandra S. Kuznetsova*, Mikhail K. Islyaikin Department of Fine Organic Synthesis Technology, IRLoN, Research Institute of Macroheterocycles, Ivanovo State University of Chemistry and Technology, Sheremetievskiy ave., 7, Ivanovo, 153000, Russia E-mail: kuznetsova.alex.91@gmail.com*, islyaikin@isuct.ru Alexander V. Zav’yalov, Oscar I. Koifman Department of Higher Molecular Compounds Technology, Ivanovo State University of Chemistry and Technology, Sheremetievskiy ave., 7, Ivanovo, 153000, Russia E-mail: zav2003@inbox.ru Maksim V. Dmitriev Department of Organic Chemistry, Perm State University, Bukireva st., 15, Perm, 614990, Russia E-mail: dmax@psu.ru 4-(9-Hydroxy-1,4,7-trioxynonyl)phthalonitrile was prepared by reaction of 4-nitrophthalonitrile with triethylene glycol in dry DMSO in the presence of fresh-calcined fine milled K2CO3 at 60 °C for 12 hours. <...> Then the crude product obtained after solvent evaporation was purified by column chromatography on silica gel using elution mixture of ethyl acetate : hexane (1:3) and after that end product was dried at reduced pressure at 80 oC for 4 h. <...> The product was characterized by IR and 1Н NMR spectroscopies, mass-spectrometry, elemental analysis and X-ray diffraction data. <...> A colorless monocrystal suitable for X-Ray measurements was grown up by low temperature solvent evaporation from a solution of 4-(9-hydroxy-1,4,7-trioxynonyl)phthalonitrile in ethyl acetate. <...> X-ray studying showed that this compound is a monohydrate of 4-(9-hydroxy-1,4,7-trioxynonil)phthalonitrile with a water molecule located in lateral chain. <...> Four molecules of 4-(9-hydroxy-1,4,7-trioxynonil)phthalonitrile and four water molecules were founded to be located in one unit cell with formatting eight intermolecular hydrogen bonds. <...> Hence triethylene glycol fragment forms a chelate-like cavity which is able to hold a water molecule or a cation of alkali metal. <...> It was found that its structure is very similar to that optimized at DFT/B3LYP/631G(d,p <...>