Journal of Molecular Structure, volume 1217, pages 128331

Raman spectra of polyethylene glycols: Comparative experimental and DFT study

Kuzmin V V ¹

Novikov Vasiliy S ¹

Ustynyuk L.Yu. ²

Prokhorov K A ¹

Sagitova E A ¹

Nikolaeva G Yu ¹

Hide authors affiliations Show authors affiliations: 2 affiliations

Prokhorov General Physics Institute of the Russian Academy of Sciences, Vavilov Str. 38, 119991 Moscow, Russia |

Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 1-3, 119991 Moscow, Russia. |

Publication type: Journal Article

Publication date: 2020-10-01

Elsevier

Journal: Journal of Molecular Structure

Quartile SCImago

Quartile WOS

Impact factor: 3.8

ISSN: 00222860

DOI: 10.1016/j.molstruc.2020.128331

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Organic Chemistry

Inorganic Chemistry

Spectroscopy

Analytical Chemistry

Abstract

Abstract Experimental Raman spectra of liquid and solid polyethylene glycols (PEGs) with various molecular weights were compared with the results of the density functional theory (DFT) calculations. The structure, energies and Raman spectra of molecules in the trans and 72 helical conformations with various orientations of the terminal groups were calculated for PEG molecule with 9 monomer units. Recorded spectrum of PEG with the average molecular weight of 400 Da (8–9 monomer units) matches very well the calculated spectrum of the most thermodynamically stable g’G(TTG)8g’ conformation. DFT-calculated Raman spectra for the g’G(TTG)ng’ conformation depend on the amount of the monomer units in PEG molecule. The peak position of the PEG Raman line at about 1100 cm−1 can be used to estimate the molecular weight distribution of short molecules.

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Citations by journals

	1 2 3 4
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 4, 15.38% Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 4 publications, 15.38%
Scientific Reports	Scientific Reports, 2, 7.69% Scientific Reports 2 publications, 7.69%
Journal of Energy Storage	Journal of Energy Storage, 2, 7.69% Journal of Energy Storage 2 publications, 7.69%
Journal of Molecular Structure	Journal of Molecular Structure, 1, 3.85% Journal of Molecular Structure 1 publication, 3.85%
Polymers	Polymers, 1, 3.85% Polymers 1 publication, 3.85%
Pharmaceutics	Pharmaceutics, 1, 3.85% Pharmaceutics 1 publication, 3.85%
International Journal of Molecular Sciences	International Journal of Molecular Sciences, 1, 3.85% International Journal of Molecular Sciences 1 publication, 3.85%
Journal of Colloid and Interface Science	Journal of Colloid and Interface Science, 1, 3.85% Journal of Colloid and Interface Science 1 publication, 3.85%
Environmental Science and Pollution Research	Environmental Science and Pollution Research, 1, 3.85% Environmental Science and Pollution Research 1 publication, 3.85%
Corrosion Science	Corrosion Science, 1, 3.85% Corrosion Science 1 publication, 3.85%
Advanced Functional Materials	Advanced Functional Materials, 1, 3.85% Advanced Functional Materials 1 publication, 3.85%
Materials Technology	Materials Technology, 1, 3.85% Materials Technology 1 publication, 3.85%
Gels	Gels, 1, 3.85% Gels 1 publication, 3.85%
Sensors	Sensors, 1, 3.85% Sensors 1 publication, 3.85%
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 1, 3.85% Journal of Physical Chemistry Letters 1 publication, 3.85%
Foods	Foods, 1, 3.85% Foods 1 publication, 3.85%
Angewandte Chemie	Angewandte Chemie, 1, 3.85% Angewandte Chemie 1 publication, 3.85%
Angewandte Chemie - International Edition	Angewandte Chemie - International Edition, 1, 3.85% Angewandte Chemie - International Edition 1 publication, 3.85%
Macromolecular Rapid Communications	Macromolecular Rapid Communications, 1, 3.85% Macromolecular Rapid Communications 1 publication, 3.85%
International Journal of Pharmaceutics	International Journal of Pharmaceutics, 1, 3.85% International Journal of Pharmaceutics 1 publication, 3.85%
	1 2 3 4

Citations by publishers

	2 4 6 8 10
Elsevier	Elsevier, 10, 38.46% Elsevier 10 publications, 38.46%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 6, 23.08% Multidisciplinary Digital Publishing Institute (MDPI) 6 publications, 23.08%
Wiley	Wiley, 4, 15.38% Wiley 4 publications, 15.38%
Springer Nature	Springer Nature, 3, 11.54% Springer Nature 3 publications, 11.54%
Taylor & Francis	Taylor & Francis, 1, 3.85% Taylor & Francis 1 publication, 3.85%
American Chemical Society (ACS)	American Chemical Society (ACS), 1, 3.85% American Chemical Society (ACS) 1 publication, 3.85%
	2 4 6 8 10

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Kuzmin V. V. et al. Raman spectra of polyethylene glycols: Comparative experimental and DFT study // Journal of Molecular Structure. 2020. Vol. 1217. p. 128331.

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Kuzmin V. V., Novikov V. S., Ustynyuk L., Prokhorov K. A., Sagitova E. A., Nikolaeva G. Yu. Raman spectra of polyethylene glycols: Comparative experimental and DFT study // Journal of Molecular Structure. 2020. Vol. 1217. p. 128331.

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RIS Copy

TY - JOUR

DO - 10.1016/j.molstruc.2020.128331

UR - https://doi.org/10.1016%2Fj.molstruc.2020.128331

TI - Raman spectra of polyethylene glycols: Comparative experimental and DFT study

T2 - Journal of Molecular Structure

AU - Kuzmin, V V

AU - Novikov, Vasiliy S

AU - Ustynyuk, L.Yu.

AU - Prokhorov, K A

AU - Sagitova, E A

AU - Nikolaeva, G Yu

PY - 2020

DA - 2020/10/01 00:00:00

PB - Elsevier

SP - 128331

VL - 1217

SN - 0022-2860

ER -

BibTex

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BibTex Copy

@article{2020_Kuzmin,

author = {V V Kuzmin and Vasiliy S Novikov and L.Yu. Ustynyuk and K A Prokhorov and E A Sagitova and G Yu Nikolaeva},

title = {Raman spectra of polyethylene glycols: Comparative experimental and DFT study},

journal = {Journal of Molecular Structure},

year = {2020},

volume = {1217},

publisher = {Elsevier},

month = {oct},

url = {https://doi.org/10.1016%2Fj.molstruc.2020.128331},

pages = {128331},

doi = {10.1016/j.molstruc.2020.128331}

}

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Publisher

Elsevier

Journal

Journal of Molecular Structure

Quartile SCImago

Quartile WOS

Impact factor

3.8

ISSN

00222860 (Print)

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