scholarly journals Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study

RSC Advances ◽  
2019 ◽  
Vol 9 (32) ◽  
pp. 18165-18175 ◽  
Author(s):  
Michele Mancinelli ◽  
Roberta Franzini ◽  
Andrea Renzetti ◽  
Emanuela Marotta ◽  
Claudio Villani ◽  
...  

The absolute configuration (AC) assignment of two very flexible organic molecules by TD-DFT simulation of ECD spectra is evaluated by modifying the calculation level in the various steps of the AC assignment process.

2005 ◽  
Vol 70 (17) ◽  
pp. 6557-6563 ◽  
Author(s):  
Egidio Giorgio ◽  
Marin Roje ◽  
Katsunori Tanaka ◽  
Zdenko Hamersak ◽  
Vitomir Sunjic ◽  
...  

2020 ◽  
Vol 18 (1) ◽  
pp. 20-23
Author(s):  
Natalia Leksa ◽  
◽  
Anna Pękala ◽  
Piotr Pardak ◽  
Rafał Dziedzic ◽  
...  

Introduction. Quantitative and accurate monitoring of tumor makes hyperpolarized carbon (13C) Magnetic Resonance Imaging and Spectroscopy (MRI/S) a powerful tool for in vivo metabolic and structural study. Moreover, the studies of the properties and functions in tumor tissue of the compounds of carbon (C) that are organic, are fundamental to tumor biochemistry. Aim. To review 13C MR spectroscopy to study the absolute configuration of endogenous and polarized alanine Material and methods. An analysis of literature regarding 13C MR spectroscopy of polarized alanine. Results. Current evidence suggests that the determination of absolute configurations of amino acids play significant role in physiological mechanisms during tumor growth and treatment. Conclusions. Nearly 50% nuclear polarization for 13C can be achieved in various organic molecules when Dynamic Nuclear Polarization DNP is performed in a strong magnetic field and at cryogenic temperatures.


Synlett ◽  
2018 ◽  
Vol 29 (16) ◽  
pp. 2161-2166 ◽  
Author(s):  
Giovanni Petrillo ◽  
Michele Mancinelli ◽  
Angela Pagano ◽  
Emanuela Marotta ◽  
Andrea Mazzanti ◽  
...  

A series of atropisomeric molecules containing the indole ring and two stereogenic axes were prepared. The four atropisomers were resolved by enantioselective HPLC. The rotational barriers of the indole–naphthyl axes were evaluated by means of kinetic analysis either by NMR or enantioselective HPLC. The absolute configuration of the ­atropisomers was determined by a combination of X-ray spectroscopy and TD-DFT simulation of electronic circular dichroism spectra.


2021 ◽  
Author(s):  
Eryn Nelson ◽  
Jeffrey S. S. K. Formen ◽  
Christian Wolf

The widespread occurrence and significance of chiral compounds does not only require new methods for their enantioselective synthesis but also efficient tools that allow rapid determination of the absolute configuration,...


1999 ◽  
Vol 23 (9) ◽  
pp. 578-579
Author(s):  
Rainer Schobert ◽  
Hermann Pfab ◽  
Jutta Böhmer ◽  
Frank Hampel ◽  
Andreas Werner

Racemates of (η3-allyl)tricarbonyliron lactone complex Fe(CO)3{η1:η3-C(O)XCH2CHCMeCH2} 1a (X = O) and (η3-allyl)tricarbonyliron lactam complex 2a (X = NMe) are resolved on a preparative scale by HPLC on cellulose tris(3,5-dimethylphenyl)carbamate/silica gel RP-8 and the absolute configuration of (-)-2a is determined by X-ray crystal structure analysis.


2021 ◽  
Vol 23 (4) ◽  
pp. 1321-1326
Author(s):  
Hongjun Jang ◽  
Soo Yeon Kwak ◽  
Dongjoo Lee ◽  
Juan V. Alegre-Requena ◽  
Hyoungsu Kim ◽  
...  

Chirality ◽  
2014 ◽  
Vol 26 (12) ◽  
pp. 825-828
Author(s):  
Jing-Mei Bao ◽  
Zhong-Bin Cheng ◽  
Jun-Sheng Zhang ◽  
Jian-Yong Zhu ◽  
Gui-Hua Tang ◽  
...  

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