Search results for: HIRSHFELD SURFACE

• APPLIED SURFACE SCIENCE

  Journals

  ISSN: 0169-4332 , eISSN: 1873-5584

• Manifestation of Intermolecular Interactions in the IR Spectra of 2- and 4-Methylmethcathinones Hydrochlorides: DFT Study and Hirshfeld Surfaces Analysis

  Publication

  • J. Nycz

  - Biointerface Research in Applied Chemistry - Year 2023

  This paper reports a Hirshfeld surfaces analysis of crystalline 2- and 4-methylmethcathinone (2-MMC and 4-MMC) hydrochlorides to analyze NH∙Cl and CH∙∙∙Cl intermolecular interactions and approve the formation of the NН2+–Cl– salt fragment in both 2-MMC∙HCl and 4-MMC∙HCl crystals. Two isomeric dimers were separated from the corresponding crystal packing to model IR spectra of the crystalline 2-MMC∙HCl...

• SURFACE & COATINGS TECHNOLOGY

  Journals

  ISSN: 0257-8972

• Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking

  Publication

  • M. Daśko
  • A. Dołęga
  • M. Siedzielnik
  • K. Biernacki
  • O. Ciupak
  • J. Rachoń
  • S. Demkowicz

  - MOLECULES - Year 2021

  Herein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...

  Full text available to download

• Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations

  Publication

  • J. Alfuth
  • B. Zadykowicz
  • B. Wicher
  • K. Kazimierczuk
  • T. Połoński
  • T. Olszewska

  - CRYSTAL GROWTH & DESIGN - Year 2022

  Several new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...

  Full text available to download

• Surface Innovations

  Journals

  ISSN: 2050-6252 , eISSN: 2050-6260

• Ocular Surface

  Journals

  ISSN: 1542-0124 , eISSN: 1937-5913

• Surface Technology

  Journals

  eISSN: 1001-3660

• Surfaces

  Journals

  eISSN: 2571-9637

• COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

  Journals

  ISSN: 0927-7757 , eISSN: 1873-4359