Reply to Comments by Pescitelli and Bruhn on "Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods"
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F17%3A43914110" target="_blank" >RIV/60461373:22330/17:43914110 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/17:43914110
Result on the web
<a href="http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700850/epdf" target="_blank" >http://onlinelibrary.wiley.com/doi/10.1002/cphc.201700850/epdf</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201700850" target="_blank" >10.1002/cphc.201700850</a>
Alternative languages
Result language
angličtina
Original language name
Reply to Comments by Pescitelli and Bruhn on "Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods"
Original language description
Structure and flexibility of natural compounds determine their biological activity. In the present study, electronic circular dichroism (ECD), vibrational circular dichroism (VCD), and Raman optical activity (ROA) spectra of cocaine hydrochloride in aqueous solutions were measured and related to the structure with the aid of density functional theory (DFT) computations. Additional measurements in deuterated environment made assignment of vibrational bands easier. The results suggest that the prevalent cocaine conformation in solution differs from that adopted in hydrochloride crystal. The spectroscopic results and computational analysis are consistent with X-ray structures of known cocaine-receptor complexes, in which the compound adopts a variety of conformations. All three kinds of chiroptical spectra exhibited significantly greater conformational sensitivity than unpolarized absorption or Raman scattering. The ROA technique provided the largest number of well-resolved bands, bearing rich structural information.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10300 - Physical sciences
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
1
Pages from-to
2552
UT code for WoS article
000411193200018
EID of the result in the Scopus database
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