Structural analogues of thyronamines. Experimental and DFT calculated NMR 1H chemical shifts of 4-[4-(2-aminoethoxy)benzyl]aniline
- Авторлар: Eresko A.B.1, Raksha E.V.1, Filimonov D.A.2, Muratov A.V.3, Voitash A.A.3, Trubnikova N.N.2
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Мекемелер:
- International Intergovernmental Organization “The Joint Institute for Nuclear Research”
- Federal State Budgetary Institution “V.K. Gusak Institute of Emergency and Reconstructive Surgery” of the Ministry of Health of the Russian Federation
- Federal State Budget Scientific Institution “L.M. Litvinenko Institute of Physical Organic and Coal Chemistry”
- Шығарылым: Том 60, № 7 (2024)
- Беттер: 815-824
- Бөлім: Articles
- URL: https://rjsvd.com/0514-7492/article/view/676669
- DOI: https://doi.org/10.31857/S0514749224070013
- EDN: https://elibrary.ru/RCGHFO
- ID: 676669
Дәйексөз келтіру
Аннотация
The paper presents the results of molecular modeling of the structure and evaluation of the 1Н nuclei chemical shifts of a new structural analog of endogenous thyronamines, 4-[4-(2-aminoethoxy)benzyl]aniline. For 4-[4-(2-aminoethoxy)benzyl]aniline, the molecular geometry was optimized at the B3LYP level with basis sets 6-31G(d,p), 6-31+G(d,p), 6-311G(d, p) both in the approximation of an isolated molecule and with allowance for the solvent. The 1H nuclei chemical shifts of 4-[4-(2-aminoethoxy)benzyl]aniline were estimated on the base of the magnetic screening constants calculated by the GIAO method. The nonspecific solvation with dimethyl sulfoxide and methanol within the polarized continuum model (IEFPCM) was taken into account both in optimizing the molecular geometry and in calculating the magnetic screening constants. The calculated chemical shifts of the 1H nuclei for 4-[4-(2-aminoethoxy)benzyl]aniline are in good agreement with the experimental ones obtained in DMSO-d6 as well as CD3OD solutions. Linear correlations were obtained between the calculated and experimental data.
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Авторлар туралы
A. Eresko
International Intergovernmental Organization “The Joint Institute for Nuclear Research”
Хат алмасуға жауапты Автор.
Email: a_eresko77@mail.ru
Ресей, ul. Joliot-Curie, 6, Dubna, 141980
E. Raksha
International Intergovernmental Organization “The Joint Institute for Nuclear Research”
Email: a_eresko77@mail.ru
ORCID iD: 0000-0002-5954-6361
Ресей, ul. Joliot-Curie, 6, Dubna, 141980
D. Filimonov
Federal State Budgetary Institution “V.K. Gusak Institute of Emergency and Reconstructive Surgery” of the Ministry of Health of the Russian Federation
Email: a_eresko77@mail.ru
ORCID iD: 0000-0002-4542-6860
Ресей, Leninskij ave, 47, Donetsk 283080
A. Muratov
Federal State Budget Scientific Institution “L.M. Litvinenko Institute of Physical Organic and Coal Chemistry”
Email: a_eresko77@mail.ru
Ресей, R. Luxemburg St, 70, Donetsk, 283114
A. Voitash
Federal State Budget Scientific Institution “L.M. Litvinenko Institute of Physical Organic and Coal Chemistry”
Email: a_eresko77@mail.ru
ORCID iD: 0000-0002-5441-3930
Ресей, R. Luxemburg St, 70, Donetsk, 283114
N. Trubnikova
Federal State Budgetary Institution “V.K. Gusak Institute of Emergency and Reconstructive Surgery” of the Ministry of Health of the Russian Federation
Email: a_eresko77@mail.ru
Ресей, Leninskij ave, 47, Donetsk 283080
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