Thermally reversible fluorescent polymorphs of alkoxy-cyano-substituted diphenylbutadienes: role of crystal packing in solid state fluorescenceElectronic supplementary information (ESI) available: detailed spectral and fluorescence lifetime data. See http://www.rsc.org/suppdata/cc/b3/b311121k/

2004 ◽  
pp. 74 ◽  
Author(s):  
Riju Davis ◽  
Nigam P. Rath ◽  
Suresh Das
Keyword(s):  
Solid State ◽  
Fluorescence Lifetime ◽  
Crystal Packing ◽  
Supplementary Information ◽  
Lifetime Data

Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF3 and halogen (Cl or Br or I) substituted benzamides

2018 ◽  
Vol 74 (6) ◽  
pp. 574-591 ◽  
Author(s):  
Pradip Kumar Mondal ◽  
Rahul Shukla ◽  
Subha Biswas ◽  
Deepak Chopra
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
X Ray Diffraction ◽  
Substituted Benzamides ◽  
Size Type ◽  
Substituted Benzamide ◽  
Van Der Waals Radii

A total of 23 benzamides are obtained through a simple reaction between chloro-/bromo-/iodoaniline and trifluoromethylbenzoyl chloride and characterized using single-crystal X-ray diffraction. Crystal structures of three series of benzamides based on N-chlorophenyl–trifluoromethyl–benzamide (nine compounds), N-bromophenyl–trifluoromethyl–benzamide (six compounds), and N-iodophenyl–trifluoromethyl–benzamide (eight compounds) are prepared to analyse the halogen-mediated noncovalent interactions. The influences of Cl/Br/I and trifluoromethyl substituents on the respective interactions are examined in the presence of a strong N—H...O hydrogen bond. This exercise has resulted in the documentation of frequently occurring supramolecular synthons involving halogen atoms in the crystal packing of benzamide molecules in the solid state. In the present study, a detailed quantitative evaluation has been performed on the nature, energetics, electrostatic contributions, and topological properties of short and directional intermolecular interactions derived from the electron density on halogenated benzamides in the solid state. Besides these, the occurrence of three-, two- and one-dimensional isostructurality in halogen (Cl or Br or I) substituted benzamide analogues is also investigated. A `region of co-existence' involving halogen-based intermolecular interactions in the vicinity of the sum of the van der Waals radii has been identified. Thus, the nature of the halogen (effective size), type of interaction and the packing characteristics via presence of additional interactions establish the subtle, yet important, role of cooperativity in intermolecular interactions in crystal packing.

The Influence of the Axial Ligand on the Solid-State Structures of Pentacoordinate Manganese Tetraphenylporphyrin Complexes

1998 ◽  
Vol 51 (9) ◽  
pp. 853 ◽  
Author(s):  
Peter Turner ◽  
Maxwell J. Gunter ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Solid State ◽  
Metal Ion ◽  
Crystal Packing ◽  
Intrinsic Property ◽  
Axial Ligand ◽  
Ligand Field ◽  
Independent Molecules ◽  
Solid State Structures ◽  
Packing Interactions

The crystal structures of Mn(tpp)(NCO), Mn(tpp)(CH3CO2).0·5C7H8, Mn(tpp)(NCS).0·5C7H8, Mn(tpp)(Br).C7H8, Mn(tpp)(I).C7H8 and the previously reported structures Mn(tpp)(Cl).(CH3)2CO, Mn(tpp)(Cl).C7H8, Mn(tpp)(NO2).C6H6, Mn(tpp)(NO3).2C6H6, Mn(tpp)(OSO3H), Mn(tpp)(H2O).-SO3CF3 and Mn(tpp)(CN).CHCl3 are used to assess the role of the axial anion in the crystal packing of pentacoordinate manganese tetraphenylporphyrin complexes. A comparison of the packing strategies adopted by the toluene solvates suggests that the axial anion can sterically determine the lattice packing motif. Amongst the structures examined, there appears to be a hierarchy of packing strategies led by the elegant ‘slot together’ assembly pattern underpinning the Mn(tpp)(Br).C7H8 and Mn(tpp)(Cl).C7H8 lattices. The metrical parameters that have been used to assess intercomplex interactions in the solid state are shown to be crystal packing sensitive. This is clearly evident in the structure of Mn(tpp)(I).C7H8 which has two crystallographically independent molecules. The displacement of the metal ion from the porphyrin core is determined by the axial ligand field; however, this otherwise intrinsic property is also crystal packing dependent. That is, the iodo ligand field itself is modulated by crystal packing interactions. The isomorphous Mn(tpp)(CH3CO2).0·5C7H8 and Mn(tpp)(NCS).0·5C7H8 structures, which also have two crystallographically independent molecules, indicate that the axial ligand field strength can influence intercomplex interactions in the solid state, by moderating charge donation from the porphyrin to the metal.

scholarly journals Variation in solvato-, AIE- and mechano-fluorochromic behavior for furanyl and thiophenyl-substituted anthranyl π-conjugates: the role of tiny flanking donor groups

2021 ◽  
Vol 2 (19) ◽  
pp. 6418-6427
Author(s):  
Madhuparna Chakraborty ◽  
Manab Chakravarty
Keyword(s):  
Solid State ◽  
Crucial Role ◽  
Crystal Packing

Thiophene-linked π-conjugate shows better solvatochromic redshift and AIE-features than furan-analog. Yet, furan-linked π-conjugate is a better solid-state emitter with reversible mechanofluorochromic features. Variations in crystal packing play a crucial role in this disparity.

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

2018 ◽  
Author(s):  
Francesco Salerno ◽  
Beth Rice ◽  
Julia Schmidt ◽  
Matthew J. Fuchter ◽  
Jenny Nelson ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Individual Factor ◽  
Charge Mobility ◽  
Order Of Magnitude ◽  
Small Change

<p>The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved, and how it is arranged in the solid-state. It is challenging to extract the influence of each individual factor, as small changes in the molecular structure often dramatically change the crystal packing and hence solid-state structure. Here, we use calculations to explore the influence of the nitrogen position on the charge mobility of a chiral organic molecule when the crystal packing is kept constant. The transfer integrals for a series of enantiopure aza[6]helicene crystals sharing the same packing were analysed in order to identify the best supramolecular motifs to promote charge carrier mobility. The regioisomers considered differ only in the positioning of the nitrogen atom in the aromatic scaffold. The simulations showed that even this small change in the chemical structure has a strong effect on the charge transport in the crystal, leading to differences in charge mobility of up to one order of magnitude. Some aza[6]helicene isomers that were packed interlocked with each other showed high HOMO-HOMO integrals (up to 70 meV), whilst molecules arranged with translational symmetry generally afforded the highest LUMO-LUMO integrals (40 - 70 meV). As many of the results are not intuitively obvious, a computational approach provides additional insight into the design of new semiconducting organic materials.</p>

Structural, magnetic and Mössbauer spectroscopic studies of the [Fe(3-bpp)2](CF3COO)2 complex: role of crystal packing leading to an incomplete Fe(ii) high spin ⇋ low spin transition

CrystEngComm ◽  
2021 ◽  
Vol 23 (15) ◽  
pp. 2854-2861
Author(s):  
Kristian Handoyo Sugiyarto ◽  
Djulia Onggo ◽  
Hiroki Akutsu ◽  
Varimalla Raghavendra Reddy ◽  
Hari Sutrisno ◽  
...  
Keyword(s):  
High Spin ◽  
Crystal Packing ◽  
Spin Transition ◽  
Spectroscopic Studies ◽  
Mononuclear Complex

Mononuclear complex [Fe(3-bpp)2](CF3COO)2 exhibits a thermal (HS + HS) ⇋ (HS + LS) transition at ∼226 K which is not associated with any crystallographic transition.

scholarly journals Understanding solid-state processing of pharmaceutical cocrystals via milling: Role of tablet excipients

2021 ◽  
Vol 601 ◽  
pp. 120514 ◽  
Author(s):  
Rahamatullah Shaikh ◽  
Saeed Shirazian ◽  
Sarah Guerin ◽  
Eoin Sheehan ◽  
Damien Thompson ◽  
...  
Keyword(s):  
Solid State ◽  
Pharmaceutical Cocrystals ◽  
Tablet Excipients ◽  
State Processing

scholarly journals Biomechanical Properties of Cancer Cells

Cells ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 887
Author(s):  
Gaël Runel ◽  
Noémie Lopez-Ramirez ◽  
Julien Chlasta ◽  
Ingrid Masse
Keyword(s):  
Cancer Cells ◽  
Cancer Diagnosis ◽  
Crucial Role ◽  
Biomechanical Properties ◽  
Supplementary Information ◽  
Cancer Cell Growth ◽  
Diagnosis And Prognosis ◽  
Surrounding Environment ◽  
Surrounding Extracellular Matrix

Since the crucial role of the microenvironment has been highlighted, many studies have been focused on the role of biomechanics in cancer cell growth and the invasion of the surrounding environment. Despite the search in recent years for molecular biomarkers to try to classify and stratify cancers, much effort needs to be made to take account of morphological and nanomechanical parameters that could provide supplementary information concerning tissue complexity adaptation during cancer development. The biomechanical properties of cancer cells and their surrounding extracellular matrix have actually been proposed as promising biomarkers for cancer diagnosis and prognosis. The present review first describes the main methods used to study the mechanical properties of cancer cells. Then, we address the nanomechanical description of cultured cancer cells and the crucial role of the cytoskeleton for biomechanics linked with cell morphology. Finally, we depict how studying interaction of tumor cells with their surrounding microenvironment is crucial to integrating biomechanical properties in our understanding of tumor growth and local invasion.

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