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N-(4-Iodo-1,3-diphenylbutyl)acetamide: Nature and Strength of Hydrogen Bonds in Crystal and Solutions

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Abstract

N-(4-Iodo-1,3-diphenylbutyl)acetamide was obtained. Structure of the amide was confirmed by single crystal X-ray diffraction analysis; the nature and strength of the hydrogen bonds formed by the compound in the crystal and solutions were studied by quantum chemical calculations (DFT, AIM analysis). The hydrogen bond energy was assessed by two methods and compared with each other. A comparison was made of the experimental and theoretical infrared spectrum of the compound under study. PASS analysis was performed to predict the biological activity of N-(4-iodo-1,3-diphenylbutyl)acetamide.

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ACKNOWLEDGMENTS

The X-ray data were obtained using the resources of the Baikal Analytical Center of Joint Use of the Siberian Branch of the Russian Academy of Sciences.

Funding

This work financially supported by the Russian Academy of Sciences (project no. 121021000264-1).

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Authors and Affiliations

  1. A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 664033, Irkutsk, Russia

    I. V. Sterkhova & I. A. Garagan

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  1. I. V. Sterkhova
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  2. I. A. Garagan
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Correspondence to I. V. Sterkhova.

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Sterkhova, I.V., Garagan, I.A. N-(4-Iodo-1,3-diphenylbutyl)acetamide: Nature and Strength of Hydrogen Bonds in Crystal and Solutions. Russ J Gen Chem 93, 2677–2683 (2023). https://doi.org/10.1134/S1070363223100225

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