vibrational circular dichroism
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2022 ◽  
pp. 000370282110600
Author(s):  
Pilar Gema Rodríguez-Ortega ◽  
Magdalena Sánchez-Valera ◽  
Juan Jesús López-González ◽  
Manuel Montejo

The molecular structure and solution-state molecular interactions in the popular non-steroidal anti-inflammatory drug, ketoprofen, are extensively studied with the aim of gaining a better understanding of the chemical behavior of its solution state and its connection to its nucleation pathway and crystallization outcome. Using as reference solid-state X-ray structures of enantiomeric and racemic forms of ketoprofen, a set of self-assembly models underpinned by density functional theory calculations has been considered for the analysis of spectroscopic data, infrared (IR) and vibrational circular dichroism (VCD), obtained for solutions of the samples as a function of composition and solvent. From our results it can be concluded that, contrary to the general belief for generic carboxylic acids, there are no cyclic dimeric structures of ketoprofen present in solution, but rather linear arrays made up of two (in high polar or diluted media) or more units (in low polar or low dilution media). This observation is in line with the idea that the weak contacts (other than H-bonding) would hold the key to molecular self-assembly, in agreement with recent studies on other aromatic carboxylic acids.


2022 ◽  
Author(s):  
Hani Haniel Amouri ◽  
Jeanne Crassous ◽  
Andrew Cooksy ◽  
Marie Noelle Rager ◽  
Nicolas Vanthuyne ◽  
...  

Abstract: A series of chiral cyclometalated iridium complexes of the type [Ir(C^N)2(C^C:)], {(C^N) = ppy (2); dfppy (3)} featuring a naphthalimide N-heterocyclic carbene ligand (C^C:) = (Naphthalimide-NHC) are described and...


2021 ◽  
Author(s):  
Hisako Sato ◽  
Sumio Aisawa ◽  
Honoka Ida ◽  
Masaru Shimizu ◽  
Keisuke Watanabe ◽  
...  

Author(s):  
Muhammad Omor Faruk Patwary ◽  
M Mahbubur Rahman ◽  
Md Khalid Bin Islam ◽  
Md Ackas Ali ◽  
Mohammad A. Halim ◽  
...  

2021 ◽  
Author(s):  
Benjamin Spenger ◽  
Stefan Näf ◽  
Stole Manov ◽  
Jürgen Stohner

The enantiomers of bromofluoroiodomethane (CHBrFI) were separated on a preparative scale using gas chromatography (GC). The collected single enantiomers were analysed by vibrational circular dichroism spectroscopy and polarimetry in combination with ab initio calculations to determine the respective absolute configuration.


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