{"title":"N-(4-甲基苯基)-2-(3-硝基苯甲酰胺基)苯甲酰胺的合成、晶体结构、DFT 计算和 Hirshfeld 表面分析","authors":"Mzgin Mohammed Ayoob, Farouq Emam Hawaiz","doi":"10.4314/bcse.v38i1.17","DOIUrl":null,"url":null,"abstract":"A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N–H···O and C–H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMO-LUMO electronic energy with the MEP map. KEY WORDS: Benzamide, Crystal structure, DFT calculation, Hirshfeld surface Bull. Chem. Soc. Ethiop. 2024, 38(1), 229-239. DOI: https://dx.doi.org/10.4314/bcse.v38i1.17","PeriodicalId":9501,"journal":{"name":"Bulletin of the Chemical Society of Ethiopia","volume":"46 1","pages":""},"PeriodicalIF":1.3000,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide\",\"authors\":\"Mzgin Mohammed Ayoob, Farouq Emam Hawaiz\",\"doi\":\"10.4314/bcse.v38i1.17\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N–H···O and C–H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMO-LUMO electronic energy with the MEP map. KEY WORDS: Benzamide, Crystal structure, DFT calculation, Hirshfeld surface Bull. Chem. Soc. Ethiop. 2024, 38(1), 229-239. DOI: https://dx.doi.org/10.4314/bcse.v38i1.17\",\"PeriodicalId\":9501,\"journal\":{\"name\":\"Bulletin of the Chemical Society of Ethiopia\",\"volume\":\"46 1\",\"pages\":\"\"},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2023-11-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Bulletin of the Chemical Society of Ethiopia\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.4314/bcse.v38i1.17\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of the Chemical Society of Ethiopia","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.4314/bcse.v38i1.17","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide
A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N–H···O and C–H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMO-LUMO electronic energy with the MEP map. KEY WORDS: Benzamide, Crystal structure, DFT calculation, Hirshfeld surface Bull. Chem. Soc. Ethiop. 2024, 38(1), 229-239. DOI: https://dx.doi.org/10.4314/bcse.v38i1.17
期刊介绍：
The Bulletin of the Chemical Society of Ethiopia (BCSE) is a triannual publication of the Chemical Society of Ethiopia. The BCSE is an open access and peer reviewed journal. The BCSE invites contributions in any field of basic and applied chemistry.
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