Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, volume 255, pages 119668

DFT study of Raman spectra of polyenes and ß-carotene: Dependence on length of polyene chain and isomer type

Novikov Vasiliy S ¹

Kuz'min V.V.

Darvin M E

Lademann J.

Sagitova E A ¹

Nikolaeva G Yu ¹

Kuznetsov S.M.

Prokhorov K A ¹

Ustynyuk L.Yu. ²

Kuzmin V V ¹

Kuznetsov S. V. ¹

Darvin Maxim E.

Hide authors affiliations Show authors affiliations: 2 affiliations

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

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

Publication type: Journal Article

Publication date: 2021-07-01

Elsevier

Journal: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Quartile SCImago

Quartile WOS

Impact factor: 4.4

ISSN: 13861425

DOI: 10.1016/j.saa.2021.119668

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Spectroscopy

Analytical Chemistry

Atomic and Molecular Physics, and Optics

Instrumentation

Abstract

We carried out calculations of non-resonance Raman spectra of ß-carotene and polyenes CH2(CHCH)n-2CHCH2 using the density functional theory (DFT). We revealed that the peak positions and intensities of the CC and CC stretching bands depend on length of the polyene chain and type of the isomer. Our experimental non-resonance Raman spectra of ß-carotene powder match well the DFT-simulated Raman spectrum of ß-carotene in the all-trans form. The peak positions and relative intensities of the CC and CC stretching bands of ß-carotene turned out to be similar in the resonance and non-resonance Raman spectra. An increase in the number of conjugated double bonds (n = 3-30) in a polyene structure results in a monotonous shift of the positions of the most intense CC and CC bands towards lower wavenumbers with an increase in the band intensities. An increase in the isomer number results in the monotonous decrease of the CC stretching band intensity for polyenes with 9, 10, 11, 15 and 24 double bonds. An increase in the isomer number inhomogeneously influences the form, position and intensity of the CC stretching band.

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Citations by journals

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Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 4, 23.53% Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 4 publications, 23.53%
Doklady Physics	Doklady Physics, 2, 11.76% Doklady Physics 2 publications, 11.76%
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Food Control	Food Control, 1, 5.88% Food Control 1 publication, 5.88%
Journal of Molecular Liquids	Journal of Molecular Liquids, 1, 5.88% Journal of Molecular Liquids 1 publication, 5.88%
Biochimica et Biophysica Acta - Biomembranes	Biochimica et Biophysica Acta - Biomembranes, 1, 5.88% Biochimica et Biophysica Acta - Biomembranes 1 publication, 5.88%
Thin Solid Films	Thin Solid Films, 1, 5.88% Thin Solid Films 1 publication, 5.88%
Analytical Chemistry	Analytical Chemistry, 1, 5.88% Analytical Chemistry 1 publication, 5.88%
Chemical Communications	Chemical Communications, 1, 5.88% Chemical Communications 1 publication, 5.88%
Journal of Raman Spectroscopy	Journal of Raman Spectroscopy, 1, 5.88% Journal of Raman Spectroscopy 1 publication, 5.88%
Journal of Applied Polymer Science	Journal of Applied Polymer Science, 1, 5.88% Journal of Applied Polymer Science 1 publication, 5.88%
C – Journal of Carbon Research	C – Journal of Carbon Research, 1, 5.88% C – Journal of Carbon Research 1 publication, 5.88%
Biophysics (Russian Federation)	Biophysics (Russian Federation), 1, 5.88% Biophysics (Russian Federation) 1 publication, 5.88%
	1 2 3 4

Citations by publishers

	1 2 3 4 5 6 7 8
Elsevier	Elsevier, 8, 47.06% Elsevier 8 publications, 47.06%
Pleiades Publishing	Pleiades Publishing, 3, 17.65% Pleiades Publishing 3 publications, 17.65%
Wiley	Wiley, 2, 11.76% Wiley 2 publications, 11.76%
Frontiers Media S.A.	Frontiers Media S.A., 1, 5.88% Frontiers Media S.A. 1 publication, 5.88%
American Chemical Society (ACS)	American Chemical Society (ACS), 1, 5.88% American Chemical Society (ACS) 1 publication, 5.88%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 1, 5.88% Royal Society of Chemistry (RSC) 1 publication, 5.88%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 5.88% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 5.88%
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Novikov V. S. et al. DFT study of Raman spectra of polyenes and ß-carotene: Dependence on length of polyene chain and isomer type // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2021. Vol. 255. p. 119668.

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Novikov V. S., Kuz'min V., Kuznetsov S., Darvin M. E., Lademann J., Sagitova E. A., Ustynyuk L., Prokhorov K. A., Nikolaeva G. Yu., Kuzmin V. V., Kuznetsov S. V., Darvin M. E. DFT study of Raman spectra of polyenes and ß-carotene: Dependence on length of polyene chain and isomer type // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2021. Vol. 255. p. 119668.

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RIS Copy

TY - JOUR

DO - 10.1016/j.saa.2021.119668

UR - https://doi.org/10.1016%2Fj.saa.2021.119668

TI - DFT study of Raman spectra of polyenes and ß-carotene: Dependence on length of polyene chain and isomer type

T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

AU - Novikov, Vasiliy S

AU - Kuz'min, V.V.

AU - Kuznetsov, S.M.

AU - Darvin, M E

AU - Lademann, J.

AU - Sagitova, E A

AU - Ustynyuk, L.Yu.

AU - Prokhorov, K A

AU - Nikolaeva, G Yu

AU - Kuzmin, V V

AU - Kuznetsov, S. V.

AU - Darvin, Maxim E.

PY - 2021

DA - 2021/07/01 00:00:00

PB - Elsevier

SP - 119668

VL - 255

SN - 1386-1425

ER -

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BibTex Copy

@article{2021_Novikov,

author = {Vasiliy S Novikov and V.V. Kuz'min and S.M. Kuznetsov and M E Darvin and J. Lademann and E A Sagitova and L.Yu. Ustynyuk and K A Prokhorov and G Yu Nikolaeva and V V Kuzmin and S. V. Kuznetsov and Maxim E. Darvin},

title = {DFT study of Raman spectra of polyenes and ß-carotene: Dependence on length of polyene chain and isomer type},

journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},

year = {2021},

volume = {255},

publisher = {Elsevier},

month = {jul},

url = {https://doi.org/10.1016%2Fj.saa.2021.119668},

pages = {119668},

doi = {10.1016/j.saa.2021.119668}

}

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Publisher

Elsevier

Journal

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Quartile SCImago

Quartile WOS

Impact factor

4.4

ISSN

13861425 (Print)

Profiles

Ustynyuk, Leila