Crystal Structure of 2-(Ethoxymethylene)malononitrile and DFT Evaluation of the C-H···N≡C Close Contacts Energy
2-(Ethoxymethylene)malononitrile (<b>1)</b> is a very convenient building block for the construction of various heterocycles and it is assumed to be an intermediate in different three-component reactions. Here, we present the results of XRD of (<b>1)</b> demonstrating the lin...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-11-01
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| Series: | Chemistry Proceedings |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4583/14/1/10 |
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| Summary: | 2-(Ethoxymethylene)malononitrile (<b>1)</b> is a very convenient building block for the construction of various heterocycles and it is assumed to be an intermediate in different three-component reactions. Here, we present the results of XRD of (<b>1)</b> demonstrating the linkage of the co-oriented molecules in crystal via C-H···N≡C non-covalent interactions. To evaluate the energy of such interactions, we conducted DFT simulations. The molecules of (<b>1)</b> are linked into infinite chains via C-H···N≡C close contacts with a distance of 2.494 Å. When performing theoretical measurements of the energy of H···N non-covalent interactions by DFT, it was determined by the M06-2X functional, equal to −1.20 kcal/mol, meaning weak attraction. |
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| ISSN: | 2673-4583 |