کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1404997 1501702 2016 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Infrared, Raman and ultraviolet with circular dichroism analysis and theoretical calculations of tedizolid
ترجمه فارسی عنوان
مادون قرمز، رامان و اشعه ماوراء بنفش با تجزیه و تحلیل دایروی دایره ای و محاسبات نظری تدی زیست
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
چکیده انگلیسی

Tedizolid is the newest antibacterial agent from the oxazolidinone class. For its identification, FT-IR (2000–400 cm−1) and Raman (2000–400 cm−1) analyses were proposed. Studies of the enantiomeric purity of tedizolid were conducted based on ultraviolet–circular dichroism (UV-CD) analysis. Density functional theory (DFT) with the B3LYP hybrid functional and 6-311G(2df,2pd) basis set was used for support of the analysis of the FT-IR and Raman spectra. Theoretical methods made it possible to conduct HOMO and LUMO analysis, which was used to determine the charge transfer for two tedizolid enantiomers. Molecular electrostatic potential maps were calculated with the DFT method for both tedizolid enantiomers. The relationship between the results of ab initio calculations and knowledge about the chemical–biological properties of R- and S-tedizolid enantiomers is also discussed.

Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1115, 5 July 2016, Pages 136–143
نویسندگان
, , , ,