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    Stacking in Non-Aromatic Molecules (Hydrogen-Bridged) : Anand Kamal

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    Sundar Singh
    Intermolecular stacking between planar five-membered hydrogen bridged rings can lead to high energy interactions, providing an alternative to aromatic stacking that is useful for material design and biochemistry. The researchers studied interactions between such rings in the Cambridge Structural Database and through quantum chemical calculations, finding that parallel stacking interactions between the rings are similar in distance and strength to aromatic stacking interactions. Potential curves generated through DFT methods showed that the rings interact most strongly when perpendicularly aligned or when offset along the direction orthogonal to the hydrogen bond. This research demonstrated the importance of parallel interactions between hydrogen bridged rings in crystal packing.

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    Stacking in Non-Aromatic Molecules (Hydrogen-Bridged) : Anand Kamal

    Uploaded by

    Sundar Singh
    19 views1 page
    Intermolecular stacking between planar five-membered hydrogen bridged rings can lead to high energy interactions, providing an alternative to aromatic stacking that is useful for material design and biochemistry. The researchers studied interactions between such rings in the Cambridge Structural Database and through quantum chemical calculations, finding that parallel stacking interactions between the rings are similar in distance and strength to aromatic stacking interactions. Potential curves generated through DFT methods showed that the rings interact most strongly when perpendicularly aligned or when offset along the direction orthogonal to the hydrogen bond. This research demonstrated the importance of parallel interactions between hydrogen bridged rings in crystal packing.

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    Intermolecular stacking between planar five-membered hydrogen bridged rings can lead to high energy interactions, providing an alternative to aromatic stacking that is useful for material design and biochemistry. The researchers studied interactions between such rings in the Cambridge Structural Database and through quantum chemical calculations, finding that parallel stacking interactions between the rings are similar in distance and strength to aromatic stacking interactions. Potential curves generated through DFT methods showed that the rings interact most strongly when perpendicularly aligned or when offset along the direction orthogonal to the hydrogen bond. This research demonstrated the importance of parallel interactions between hydrogen bridged rings in crystal packing.

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    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    19 views1 page

    Stacking in Non-Aromatic Molecules (Hydrogen-Bridged) : Anand Kamal

    Uploaded by

    Sundar Singh
    Intermolecular stacking between planar five-membered hydrogen bridged rings can lead to high energy interactions, providing an alternative to aromatic stacking that is useful for material design and biochemistry. The researchers studied interactions between such rings in the Cambridge Structural Database and through quantum chemical calculations, finding that parallel stacking interactions between the rings are similar in distance and strength to aromatic stacking interactions. Potential curves generated through DFT methods showed that the rings interact most strongly when perpendicularly aligned or when offset along the direction orthogonal to the hydrogen bond. This research demonstrated the importance of parallel interactions between hydrogen bridged rings in crystal packing.

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    © All Rights Reserved
    Download as DOCX, PDF, TXT or read online from Scribd
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    of 1

    Stacking in non-aromatic

    molecules (Hydrogen-bridged)
    Anand Kamal
    Intermolecular stacking between planar five-membered hydrogen bridged
    ring having strong interactions leads to high energy, is alternative of aromatic
    stacking, and useful in material design and biochemistry.
    Supramolecular chemistry, biochemistry have very important role in our daily life. Likewise stacking
    in aromatic molecules it is also seen in planar rings. We have already learned about intramolecular
    hydrogen bonding in acyclic systems. First time in this article they have studied through Cambridge
    Structural Database (CSD) and using quantum chemical calculations about interactions of five-
    membered hydrogen bridged rings that contains single bonded planar atoms. Now the five
    membered rings has donor (D), acceptor (A) and hydrogen atom in between them during their
    search through CSD they followed some constraints such as

    Distance between A and D atoms must be less than 4.0 .


    Angle between D, H and A should be in range of 90 to 180 degrees.
    N, O, S, F and Cl can be donor or acceptor atoms because of their electronegativity.
    All bonds within ring must be single.
    All atoms in ring were planar (non-planar atoms excluded).
    Two centroids having distance 4.5A or less are said to have intermolecular interactions.

    Out of 978 rings 307 are found to be have distance between centroids less than 4.5 A, while 264
    forms parallel interactions. Stacking in aromatic rings is near about (3-4 A), and that of single bonded
    planar rings is (3.0-3.5 A) indicate some similarity between two.

    For the calculation of the strength of the interaction between two stacked hydrogen bridged rings
    that are in antiparallel position optimization of monomers are done using MP2/cc-pVTZ level.
    Stacking interaction energies between two rings is calculated using CCSD (T)/CBS method.
    Interaction energy is defined as difference between the dimer energy and the sum of energies of
    monomers. Molecules in first move along (O-C) direction where O represents centroid of molecule
    and C represents centroid of hydrogen acceptor bond. In another, molecules can move orthogonal
    to (O-C) direction. For both potential curves are made using DFT methods. In potential curves the
    minima is obtained along O-C direction for 0A (means rings are perpendicularly above each other),
    and there energy difference is slightly less. For orthogonal case minima on potential curve is at offset
    of -1.0A while strongest interactions at offset of 2.5A which is for doubly bonded methylidene group
    .These strong interaction shows the importance of parallel interactions of hydrogen bridged rings
    and proves that parallel alignment is not enough for crystal packing.

    This was all that was researched about stacking in non-aromatic hydrogen bridged rings.

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