In this work, on the example of butyl acetate, the nature of intermolecular interactions was studied using vibrational spectroscopy (Raman and FTIR) and non-empirical calculations. The geometric structures of the most stable dimer and trimer aggregates of butyl acetate were optimized using the Density Functional Theory (DFT) method based on the B3LYP/6-311++G(d,p) basis set. Molecular aggregations in liquid butyl acetate were shown to be formed by dipole-dipole interactions and weak C-H…O hydrogen bonds. A potential energy distribution (PED) analysis was performed for the butyl acetate molecule, and experimental and calculated frequencies were found to be in good agreement. Frontier molecular orbitals such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the butyl acetate molecule were analyzed.
| Mualliflar | Jumabaev, A., Absanov, A.A., Khudaykulov, B.B., Ernazarov, Z.I. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashr sanasi | 2024-01-17 |
| Jild | 25 |
| Son | 4 |
| Til | Ingliz |
| DOI | 10.52304/.v25i4.471 |
DOI: 10.52304/.v25i4.471 · Maqolaning asl sahifasi
бутилацетат, комбинационное рассеяние света, FTIR, водородная связь, DFT, PED-анализ, butyl acetate, Raman spectroscopy, FTIR, hydrogen bonding, DFT, PED analysis
In this study, intermolecular interactions in liquid methyl-ethyl-ketone and its chloroform solution were studied by Raman spectroscopy and density functional theory (DFT) calculations. In aggregates, the energy…
The influence of an argon environment on the structure and vibrational spectra of methanol was studied by quantum-chemical simulation methods. The DFT method in the B3LYP/cc-pVTZ approximation was used to calculate the…
A prototype of a low-level signal amplifier with the ability to provide stable signal amplification for use in electronic thermometer circuits has been proposed and experimentally implemented. The amplifier can operate…
The growth of oxide layers of various dielectrics on the silicon surface is carried out at high temperatures (1150-1200) Celsius in an atmosphere of dry oxygen O2. The color of the coating is determined by its thickness…
The paper presents the results of studying the nature of the electron energy levels in a quantum well of heterostructures AlAs/InxGa1-xAs/AlAs containing a thin InAs nanolayer. The dependences of these energy levels on…
Nickel oxide nanopowder was synthesized by the sol-gel method using nickel nitrate as the initial reagent. During the synthesis, the intensity of mixing of the initial mixture and the calcination temperature were…
The refractive indices of n aqueous solutions of 4-methylpyridine (4-MP) were measured at a temperature of 27 Celsius. It has been established that with increasing concentration x of 4-MP in solution, the refractive…
The article considers the manifestation of the band structure of the electronic spectrum of non-metallic solids in a number of processes of the spin chemistry of radicals. It is shown that for a certain mutual…
The motion of a light spinless particle in the vicinity of a heavy central mass is analyzed. We have derived the wave function and energy spectrum ofa particle. It is shown the ground state of a particle in the…
The macroporous silicon substrate was obtained through electrochemical etching and exhibited a uniform distribution of pores. For the deposition of the TiO2 film onto substrate, the thermal atomic layer deposition (ALD)…