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Hirshfeld Surfaces ...
Hirshfeld Surfaces Analysis of Intermolecular Interaction in the Series of Steroid Hormone Molecular Crystals
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- Karaush-Karmazin, Nataliya M. (författare)
- Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, Cherkassy, Ukraine.
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- Minaev, Boris F. (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik,Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, Cherkassy, Ukraine.
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- Minaeva, Valentina A. (författare)
- Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, Cherkassy, Ukraine.
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- Panchenko, Olexandr O. (författare)
- Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, Cherkassy, Ukraine.
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- Ågren, Hans (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik
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Bohdan Khmelnytsky Natl Univ, Dept Chem & Nanomat Sci, Cherkassy, Ukraine Kemisk och biomolekylär fysik (creator_code:org_t)
- Karagandy University of the name of academician E.A. Buketov, 2024
- 2024
- Engelska.
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Ingår i: Eurasian journal of chemistry. - : Karagandy University of the name of academician E.A. Buketov. - 2959-0663 .- 2959-0671. ; 113:1, s. 43-55
- Relaterad länk:
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https://doi.org/10.3...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.3...
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Abstract
Ämnesord
Stäng
- In this work Hirshfeld surface analysis is performed on the crystallographic-characterized crystal cells of the progesterone, 17α-hydroxyprogesterone, and testosterone hormones. The Hirshfeld surfaces are mapped for a detailed visualization of the electron density distribution around a molecule to understand the atomic-pair close contacts and interaction types within a crystal structure of the studied hormones. The intermolecular forces, including Van der Waals forces, hydrogen bonding, and C–H···π interactions, play essential roles in determining the supramolecular arrangement of all the three molecules in their crystals. These forces contribute to the cohesion, stability, and structural organization of the crystals, ultimately influencing their properties and behaviour in various applications. Two-dimensional fingerprint plots with detailed information about the contribution of each contact to the total Hirschfeld surface allowed to provide a visual representation of the relative importance (in %) of identified intermolecular О···Н/H···O, C···Н/H···C, H···Н interactions within a crystal structure of the studied hormones in the context of “molecule-substance” relations.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- sex hormones
- progesterone
- 17 alpha-hydroxyprogesterone
- testosterone
- intermolecular interactions
- X-ray analysis
- Hirshfeld surface analysis
- fingerprints
- hydrogen bonds
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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