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Theoretical Study on Formamide (NH2CHO) and Methylidene (CH2) Reactions for the Formation of Interstellar N-Methylformamide 甲酰胺(NH2CHO)与亚甲基(CH2)反应生成星际n -甲基甲酰胺的理论研究
Organic Chemistry Plus Pub Date : 2022-07-08 DOI: 10.37256/ocp.3220221388
Shivani, Aftab Ahamad, Manish K. Singh, K. Singh, Alka Misra, P. Tandon
{"title":"Theoretical Study on Formamide (NH2CHO) and Methylidene (CH2) Reactions for the Formation of Interstellar N-Methylformamide","authors":"Shivani, Aftab Ahamad, Manish K. Singh, K. Singh, Alka Misra, P. Tandon","doi":"10.37256/ocp.3220221388","DOIUrl":"https://doi.org/10.37256/ocp.3220221388","url":null,"abstract":"N-methylformamide (NMF), E & Z containing an amide bond, a vital component of peptides, is one of the simplest derivatives of formamides. It is detected towards the hot molecular core of the Sgr B2(N2) molecular cloud with the Atacama Large Millimeter/submillimeter Array (ALMA). It is proposed that the radical-molecule mechanism can be used as a strong contrivance to investigate the formation of NMF in the interstellar medium (ISM) via some interstellar molecules like methylidene CH2(1Σ1 & 3Σ1) and formamide (NH2CHO). The density functional theory (DFT) at B3LYP/6-311G (d,p) has been applied to study the mechanisms. All the possible cases of E- & Z-NMF formation with singlet and triplet CH2 have been investigated. It is found that the formation of E-NMF with CH2(1Σ1) and Z-NMF with CH2(3Σ1) is more feasible and favorable in comparison to E-NMF formation from CH2(3Σ1) and Z-NMF with CH2(1Σ1).","PeriodicalId":199638,"journal":{"name":"Organic Chemistry Plus","volume":"114 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132697425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure-Antioxidant Capacity Relationships of the Dihydroxy Derivatives of Benzaldehyde and Benzoic Acid 苯甲醛和苯甲酸二羟基衍生物的结构-抗氧化能力关系
Organic Chemistry Plus Pub Date : 2022-02-08 DOI: 10.37256/ocp.3120221233
M. Moreno, Rafael Estévez Brito, J. M. Rodríguez Mellado
{"title":"Structure-Antioxidant Capacity Relationships of the Dihydroxy Derivatives of Benzaldehyde and Benzoic Acid","authors":"M. Moreno, Rafael Estévez Brito, J. M. Rodríguez Mellado","doi":"10.37256/ocp.3120221233","DOIUrl":"https://doi.org/10.37256/ocp.3120221233","url":null,"abstract":"In this paper, the antioxidant capacities (AOC) of the dihydroxybenzaldehyes (DHB) and dihydroxybenzoic acids (DHBA) are determined by two single electron transfer (SET) assays, namely CUPRAC and e-CUPRAC (CUPric Reducing Antioxidant Capacity), and a SET + hydrogen atom transfer (HAT) assay: 2,2-diphenyl-1-picrylhydrazyl (DPPH). It is found that the oxidation potential (EOX) determined by voltammetry can be used as a structural parameter in the same way as the HOMO energy. From the dependencies of the AOC with EOX, it follows that only the electrondonor derivatives of DHB and DHBA exhibit antioxidant activity, which means that the number of hydroxyl groups, two for all molecules, is not the only factor related to the AOC. A relationship between the position of the hydroxyl groups and the AOC is shown. Moreover, the value of the AOC also has a contribution of dissociation of the hydroxyl groups.","PeriodicalId":199638,"journal":{"name":"Organic Chemistry Plus","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127899115","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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