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https://doi.org/10.37358/Rev.Chim.1949

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Revista de Chimie (Rev. Chim.), Year 2019, Volume 70, Issue 1, 107-111

https://doi.org/10.37358/RC.19.1.6861

Imirela Nicolov, Doina Georgescu, Emiliana Laura Andreici Eftimie, Simona Cinta Pinzaru, Roxana Roman, Ionut Ledeti Rita Ambrus, Adelina Cheveresan, Nicolae M. Avram

DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs

Abstract:

Combined experimental and theoretical studies on molecular structure of the betulinic acid solvatomorph of ethanol, 2-butanol and isopropyl alcohol solvents, grown by recrystallization method, are reported. Theoretical investigations, in the frame of DFT, are done using the new method of the betulinic acid solvatomorph molecule extraction from the corresponding molecular crystal, based on typical fragmentation scheme and chemical connectivity. For all electrons, a localized basis set of Gaussian type functions TZVP and local gradient corrected functional BP86 were used. Good correlation was found between the calculated and experimental data. Slight differences in the lattice modes spectral range (0-200 cm-1) from experimental Raman spectra suggest slight differences in the crystalline network and highlight the powerful Raman approach in evidencing BA pseudo-polymorphs or solvatomorphs. Data obtained suggest that incorporated solvents to the solvates generaly induced changes in crystal symmetry, intermolecular arrangements, stoichiometry and hydrogen bonding interactions of the analysed solvatomorphs.
Keywords:
betulinic acid solvatomorphs; harmonic vibrational modes; FT-IR; FT-Raman; DFT vibrational calculation

Issue: 2019, Volume 70, Issue 1
Pages: 107-111
Publication date: 15/02/2019
https://doi.org/10.37358/RC.19.1.6861
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Creative Commons License
This article is published under the Creative Commons Attribution 4.0 International License
Citation Styles
Cite this article as:
NICOLOV, I., GEORGESCU, D., EFTIMIE, E.L.A., PINZARU, S.C., ROMAN, R., AMBRUS, I.L.R., CHEVERESAN, A., AVRAM, N.M., DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs, Rev. Chim., 70(1), 2019, 107-111.

Vancouver
Nicolov I, Georgescu D, Eftimie ELA, Pinzaru SC, Roman R, Ambrus ILR, Cheveresan A, Avram NM. DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs. Rev. Chim.[internet]. 2019 Jan;70(1):107-111. Available from: https://doi.org/10.37358/RC.19.1.6861


APA 6th edition
Nicolov, I., Georgescu, D., Eftimie, E.L.A., Pinzaru, S.C., Roman, R., Ambrus, I.L.R., Cheveresan, A. & Avram, N.M. (2019). DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs. Revista de Chimie, 70(1), 107-111. https://doi.org/10.37358/RC.19.1.6861


Harvard
Nicolov, I., Georgescu, D., Eftimie, E.L.A., Pinzaru, S.C., Roman, R., Ambrus, I.L.R., Cheveresan, A., Avram, N.M. (2019). 'DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs', Revista de Chimie, 70(1), pp. 107-111. https://doi.org/10.37358/RC.19.1.6861


IEEE
I. Nicolov, D. Georgescu, E.L.A. Eftimie, S.C. Pinzaru, R. Roman, I.L.R. Ambrus, A. Cheveresan, N.M. Avram, "DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs". Revista de Chimie, vol. 70, no. 1, pp. 107-111, 2019. [online]. https://doi.org/10.37358/RC.19.1.6861


Text
Imirela Nicolov, Doina Georgescu, Emiliana Laura Andreici Eftimie, Simona Cinta Pinzaru, Roxana Roman, Ionut Ledeti Rita Ambrus, Adelina Cheveresan, Nicolae M. Avram,
DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs,
Revista de Chimie,
Volume 70, Issue 1,
2019,
Pages 107-111,
ISSN 2668-8212,
https://doi.org/10.37358/RC.19.1.6861.
(https://revistadechimie.ro/Articles.asp?ID=6861)
Keywords: betulinic acid solvatomorphs; harmonic vibrational modes; FT-IR; FT-Raman; DFT vibrational calculation


RIS
TY - JOUR
T1 - DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs
A1 - Nicolov, Imirela
A2 - Georgescu, Doina
A3 - Eftimie, Emiliana Laura Andreici
A4 - Pinzaru, Simona Cinta
A5 - Roman, Roxana
A6 - Ambrus, Ionut Ledeti Rita
A7 - Cheveresan, Adelina
A8 - Avram, Nicolae M.
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2019
VL - 70
IS - 1
SP - 107
EP - 111
UR - https://doi.org/10.37358/RC.19.1.6861
KW - betulinic acid solvatomorphs
KW - harmonic vibrational modes
KW - FT-IR
KW - FT-Raman
KW - DFT vibrational calculation
ER -


BibTex
@article{RevCh2019P107,
author = {Nicolov Imirela and Georgescu Doina and Eftimie Emiliana Laura Andreici and Pinzaru Simona Cinta and Roman Roxana and Ambrus Ionut Ledeti Rita and Cheveresan Adelina and Avram Nicolae M.},
title = {DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs},
journal = {Revista de Chimie},
volume = {70},
number = {1},
pages = {107-111},
year = {2019},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.19.1.6861},
url = {https://revistadechimie.ro/Articles.asp?ID=6861}
}
 
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