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• W2327697975 endingPage "37" @default.
• W2327697975 startingPage "37" @default.
• W2327697975 abstract "Isomorphous crystals of two diacetylene derivatives with carbamate functionality (BocNH-CH2-diyne-X, where X = H or Br) have been obtained. The main feature of these structures is the original 2D arrangement (as supramolecular sheets or walls) in which the H bond and halogen bond have a prominent effect on the whole architecture. The two diacetylene compounds harbor neighboring carbamate (Boc protected amine) and conjugated alkyne functionalities. They differ only by the nature of the atom located at the penultimate position of the diyne moiety, either a hydrogen atom or a bromine atom. Both of them adopt very similar 2D wall organizations with antiparallel carbamates (as in antiparallel beta pleated sheets). Additional weak interactions inside the same walls between molecular bricks are H bond interactions (diyne-H···O=C) or halogen bond interactions (diyne-Br···O=C), respectively. Based on crystallographic atom coordinates, DFT (B3LYP/6-31++G(d,p)) and DFT (M06-2X/6-31++G(d,p)) calculations were performed on these isostructural crystals to gain insight into the intermolecular interactions." @default.
• W2327697975 created "2016-06-24" @default.
• W2327697975 creator A5000602087 @default.
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• W2327697975 creator A5025877560 @default.
• W2327697975 creator A5064759556 @default.
• W2327697975 date "2016-04-02" @default.
• W2327697975 modified "2023-09-24" @default.
• W2327697975 title "Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds" @default.
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• W2327697975 doi "https://doi.org/10.3390/cryst6040037" @default.
• W2327697975 hasPublicationYear "2016" @default.
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