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%2F61388963%3A_____%2F17%3A00478538" target="_blank" >RIV/61388963:_____/17:00478538 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22330/17:43913180 RIV/60461373:22340/17:43913180
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201700452" target="_blank" >http://dx.doi.org/10.1002/cphc.201700452</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201700452" target="_blank" >10.1002/cphc.201700452</a>
Alternative languages
Result language
angličtina
Original language name
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
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
16
Country of publishing house
DE - GERMANY
Number of pages
8
Pages from-to
2258-2265
UT code for WoS article
000407952400017
EID of the result in the Scopus database
2-s2.0-85021912357