{"title":"2-6-二甲氧基-4-（（2-硝基苯基limin）甲基）苯酚的结构研究和Hirshfeld表面分析。","authors":"Hasan Inac","doi":"10.2174/0115701794309830240529042210","DOIUrl":null,"url":null,"abstract":"<p><strong>Introduction: </strong>The reaction between 4-hydroxy-3,5-dimethoxyenzaldehyde and 2-nitroaniline has been discovered, and the final product has been identified such as 2-6-dimethoxy- 4-((2-nitrophenylimin)methyl)phenol (C1).</p><p><strong>Materials and methods: </strong>X-ray diffraction examination per-formed on a single crystal provided conclusive evidence regarding the structure. Crystallography reveals that the two molecules A and B that were enclosed within the asymmetric unit are struc-turally distinct from one another. C-H·O, N-H·O, and O-H·O bonding is primarily respon-sible for the crystal packing stability. HO and off-set stacking interactions also contribute to the crystal packing's overall stability.</p><p><strong>Results: </strong>To do further research into the intermolecular interactions, the Hirshfeld surface analysis technique is utilized. It is possible to determine the partiality of the interatomic contacts to create crystal packing interactions by computing the improvement ratio for those contacts. In addition, computational research is carried out with the B3LYP/6-31G(d,p) model to determine the amount of energy that is required for molecular pairs to interact.</p><p><strong>Conclusion: </strong>The study concluded the roles those different kinds of interaction energy play in maintaining the stability of the molecular pair.</p>","PeriodicalId":11101,"journal":{"name":"Current organic synthesis","volume":"22 3","pages":"361-370"},"PeriodicalIF":2.5000,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural Investigation and Hirshfeld Surface Analysis of 2-6-Dimethoxy-4-((2-Nitrophenylimin)Methyl) Phenol.\",\"authors\":\"Hasan Inac\",\"doi\":\"10.2174/0115701794309830240529042210\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Introduction: </strong>The reaction between 4-hydroxy-3,5-dimethoxyenzaldehyde and 2-nitroaniline has been discovered, and the final product has been identified such as 2-6-dimethoxy- 4-((2-nitrophenylimin)methyl)phenol (C1).</p><p><strong>Materials and methods: </strong>X-ray diffraction examination per-formed on a single crystal provided conclusive evidence regarding the structure. Crystallography reveals that the two molecules A and B that were enclosed within the asymmetric unit are struc-turally distinct from one another. C-H·O, N-H·O, and O-H·O bonding is primarily respon-sible for the crystal packing stability. HO and off-set stacking interactions also contribute to the crystal packing's overall stability.</p><p><strong>Results: </strong>To do further research into the intermolecular interactions, the Hirshfeld surface analysis technique is utilized. It is possible to determine the partiality of the interatomic contacts to create crystal packing interactions by computing the improvement ratio for those contacts. In addition, computational research is carried out with the B3LYP/6-31G(d,p) model to determine the amount of energy that is required for molecular pairs to interact.</p><p><strong>Conclusion: </strong>The study concluded the roles those different kinds of interaction energy play in maintaining the stability of the molecular pair.</p>\",\"PeriodicalId\":11101,\"journal\":{\"name\":\"Current organic synthesis\",\"volume\":\"22 3\",\"pages\":\"361-370\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current organic synthesis\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.2174/0115701794309830240529042210\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, ORGANIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current organic synthesis","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.2174/0115701794309830240529042210","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, ORGANIC","Score":null,"Total":0}
Structural Investigation and Hirshfeld Surface Analysis of 2-6-Dimethoxy-4-((2-Nitrophenylimin)Methyl) Phenol.
Introduction: The reaction between 4-hydroxy-3,5-dimethoxyenzaldehyde and 2-nitroaniline has been discovered, and the final product has been identified such as 2-6-dimethoxy- 4-((2-nitrophenylimin)methyl)phenol (C1).
Materials and methods: X-ray diffraction examination per-formed on a single crystal provided conclusive evidence regarding the structure. Crystallography reveals that the two molecules A and B that were enclosed within the asymmetric unit are struc-turally distinct from one another. C-H·O, N-H·O, and O-H·O bonding is primarily respon-sible for the crystal packing stability. HO and off-set stacking interactions also contribute to the crystal packing's overall stability.
Results: To do further research into the intermolecular interactions, the Hirshfeld surface analysis technique is utilized. It is possible to determine the partiality of the interatomic contacts to create crystal packing interactions by computing the improvement ratio for those contacts. In addition, computational research is carried out with the B3LYP/6-31G(d,p) model to determine the amount of energy that is required for molecular pairs to interact.
Conclusion: The study concluded the roles those different kinds of interaction energy play in maintaining the stability of the molecular pair.
期刊介绍：
Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.
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