An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis-Reference-Cited by-同舟云学术

An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis

Published:2022 Issue:37 Volume:24 Page:22845-22858
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hernandes Isabel S.¹,Da Silva Haroldo C.¹,Dos Santos Hélio F.²³^ORCID,P. Ávila Eloah³,De Almeida Mauro V.³,Gomes Matheus G. R.¹,Paschoal Diego F. S.⁴,De Almeida Wagner B.¹^ORCID

Affiliation:

1. Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Outeiro de São João Batista s/n, Campus do Valonguinho, 24020-141, Centro, Niterói, RJ, Brazil

2. Núcleo de Estudos em Química Computacional (NEQC), Departamento de Química, ICE, Universidade Federal de Juiz de Fora (UFJF), Campus Universitário, Martelos, Juiz de Fora, MG, 36036-330, Brazil

3. Departamento de Química, ICE, Universidade Federal de Juiz de Fora (UFJF), Campus Universitário, Martelos, Juiz de Fora, MG, 36036-330, Brazil

4. NQTCM: Núcleo de Química Teórica e Computacional de Macaé, Polo Ajuda, Instituto Multidisciplinar de Química, Centro Multidisciplinar UFRJ-Macaé, Universidade Federal do Rio de Janeiro, Macaé, RJ, 27.971-525, Brazil

Abstract

DFT-PCM-5CHCl3 optimized structure of azithromycin likely to be observed in chloroform solution according to thermodynamic and 1H NMR data. The solid-state structure resembles very well the theoretically predicted conformation to exist in solution.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02843C

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