Study of formamide molecular clusters by Raman spectroscopy and quantum-chemical calculations

Hushvaktov, H.; Khudaykulov, Bekzod; Jumabaev, А.; Doroshenko, I.; Absanov, А.; Murodov, G.

doi:10.1080/15421406.2022.2068478

Cited by 9 publications

(5 citation statements)

References 27 publications

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“…Intermolecular interactions play a key role in the study of physical, biological and chemical processes [1][2]. In the study of intermolecular interaction forces and intermolecular hydrogen bonds the mixed research of vibrational spectroscopy and theoretical calculations allows to fully justify the obtained experimental results [3][4][5][6][7]. Ethylacetate is widely used in the food industry as a flavoring agent.…”

Section: Etilasetatda Molekulalararo Ta'sirlarni Raman Spektlari Va N...mentioning

confidence: 99%

RAMAN SPECTRA AND ab-initio CALCULATION ANALYSIS OF INTERMOLECULAR INTERACTIONS IN ETHYLACETATE

Jumabaev

2023

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Abstract. In this work the C=O vibrational band of ethylacetate was studied using Raman scattering spectra and ab-initio calculations. The obtained experiment and ab-initio calculations show that the band corresponding to the C=O stretching vibration of ethylacetate is complex and consists of several bands. ab-initio calculations were performed in the B3LYP 6-311++G (d,p) basis set, and electro-optical parameters, molecular electrostatic potential (MEP) surface, charge distribution and bond lengths of monomers and dimers of ethylacetate were determined.

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Section: Etilasetatda Molekulalararo Ta'sirlarni Raman Spektlari Va N...mentioning

confidence: 99%

RAMAN SPECTRA AND ab-initio CALCULATION ANALYSIS OF INTERMOLECULAR INTERACTIONS IN ETHYLACETATE

Jumabaev

2023

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“…For liquid FA, the prevalent belief centers around its existence primarily in the form of circular dimers within the liquid phase. ,, However, alternative perspectives highlighting chain-like structures and multivariate ring formations have also emerged. , Sánchez et al proposed that despite theoretical calculations favoring the energy efficiency of circular dimers over chain dimers, the stability of the chain structure, linked via CO···H–N single hydrogen bonds within FA, increases with its chain length . Lu et al conducted a comparative analysis of the hydrogen bond topologies in water and FA .…”

Section: Introductionmentioning

confidence: 99%

Dynamics of Formamide–Water Mixtures Investigated by Linear and Nonlinear Infrared Spectroscopy

Bai,

He,

Gao

et al. 2024

J. Phys. Chem. B

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Formamide (FA) exhibits complete miscibility with water, offering a simplified model for exploring the solvation dynamics of peptide linkages in biophysical processes. Its liquid state demonstrates a three-dimensional hydrogen bonding network akin to water, reflecting solvent-like behavior. Analyzing the microscopic structure and dynamics of FA−water mixtures is expected to provide crucial insights into hydrogen bonding dynamics�a key aspect of various biophysical phenomena. This study is focused on the dynamics of FA−water mixtures using linear and femtosecond infrared spectroscopies. By using the intrinsic OD stretch and extrinsic probe SCN − , the local vibrational behaviors across various FA−water compositions were systematically investigated. The vibrational relaxation of OD stretch revealed a negligible impact of FA addition on the vibrational lifetime of water molecules, underscoring the mixture's water-like behavior. However, the reorientational dynamics of OD stretch slowed with increasing FA mole fraction (X FA ), plateauing beyond X FA > 0.5. This suggests a correlation between OD's reorientational time and the strength of the hydrogen bond network, likely tied to the solution's changing dielectric constant. Conversely, the vibrational relaxation dynamics of SCN − was strongly correlated with X FA , highlighting a competition between water and FA molecules in solvating SCN − . Moreover, a linear relationship between rising viscosity and the prolonged correlation time of SCN − 's slow dynamics indicates that the solution's macroscopic viscosity is dictated by the extended structures formed between FA and water molecules. The relation between the reorientation dynamics of the SCN − and the macroscopic viscosity in aqueous FA−water mixture solutions was analyzed by using the Stokes−Einstein−Debye equations. The direct viscosity-diffusion coupling is observed, which can be attributed to the homogeneous dynamics feature in FA−water mixture solutions. The inclusion of these intrinsic and extrinsic probes not only enhances the comprehensiveness of our analysis but also provides valuable insights into various aspects of the dynamics within the FA−water system. This investigation sheds light on the fundamental dynamics of FA−water mixtures, emphasizing their molecular-level homogeneity in this binary mixture solution.

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“…Intermolecular interactions play a key role in the study of physical, biological, and chemical processes [1,2]. Vibrational spectroscopy and theoretical calculations are widely used to study the nature of intermolecular interaction forces [3][4][5][6][7]. Researchers have been interested in the study of intermolecular interactions in ethers and their solutions for many years [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

Jumabaev,

Absanov,

Khudaykulov

et al. 2024

УФЖ

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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.

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Study of formamide molecular clusters by Raman spectroscopy and quantum-chemical calculations

Cited by 9 publications

References 27 publications

RAMAN SPECTRA AND ab-initio CALCULATION ANALYSIS OF INTERMOLECULAR INTERACTIONS IN ETHYLACETATE

RAMAN SPECTRA AND ab-initio CALCULATION ANALYSIS OF INTERMOLECULAR INTERACTIONS IN ETHYLACETATE

Dynamics of Formamide–Water Mixtures Investigated by Linear and Nonlinear Infrared Spectroscopy

Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

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