Structure, Electron and Oscillatory Properties of Zinc Nitrate and Its Crystal Hydrates

Abstract

Within the generalized gradient aproximation of the Density Functional Theory (DFT) with the PBE exchange-correlation functional in the basis of localized atomic orbital of CRYSTAL14 program code, the study is conducted to evaluate the structural, electronic and oscillatory properties of zinc nitrate and its crystal hydrates Zn(NO3)2 • nH2O (n = 2,4,6), with its tested method using the zinc oxide. The first-principle structural study is performed at the full optimization of the lattice distance and atomic positions for the zinc nitrate in the cubic lattice and that of crystal hydrates - in monoclinic lattice. Elastic properties of the nitrate are studied and the mechanical stability is approved using the Born criteria. Electronic properties of rated structures are assessed by energetic (energy-band picture, full and partial density of states) and spatial electron distribution (electronic and deformation density, population density of atomic membranes and density of their overlapping). Crystal hydrates show the electrostatic pattern of nitrogroup interaction and water molecules, availability of localized valence bands and areas of vacant state of anion and cation origin. Oscillatory properties are studied by calculation of frequencies and intensity of IR-active normal long-wave oscillation. In crystal hydrates, the appearance of additional oscillation frequency O-H in terms of nitrate 3000 cm-1 above the IR-spectrum in water molecules and within the area 1200÷1600 cm-1 - of hybrid with nitrogroups.

Information models for ensuring the sustainability of transport operations formation in the context of digitalization

“…This is true both for individual modes of transport and for components of multimodal transport systems. According to industry expert estimates for the level of digitalization and digital transformation in Russia, types of transport today can be arranged as follows (from largest to smallest): air transport, railway transport, road (automobile) transport, water transport [2][3][4][5]. Separately, pipeline transport should be noted, the level of digitalization of which is quite high [6].…”

Thermodynamics of mixtures containing a very strongly polar compound. 12. Systems with nitrobenzene or 1-nitroalkane and hydrocarbons or 1-alkanols

“…However, as a consequence of their large µ values, strong dipolar interactions exist between nitroalkane molecules, and binary mixtures formed by 1-alkanol (from 1-butanol) and nitromethane show liquid-liquid equilibrium (LLE) curves with upper critical solution temperatures (UCST) ranged between 291.1 K (1-butanol) [10,11] and 352.6 K (1pentadecanol) [11,12]. Similarly, the UCST of the 1-decanol + nitroethane system is 294.1 K [11,13] where non-random effects appear at intermediate compositions [19,21].…”