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

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)....

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Bibliographic Details
Published in:Russian journal of general chemistry 2023-10, Vol.93 (10), p.2677-2683
Main Authors: Sterkhova, I. V., Garagan, I. A.
Format: Article
Language:English
Subjects:
Amides
Biological activity
Bond energy
Bonding strength
Chemical bonds
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Diffraction
Hydrogen
Hydrogen bonding
Hydrogen bonds
Infrared analysis
Infrared spectroscopy
Quantum chemistry
Single crystals
X-rays
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Summary: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.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363223100225