Pub Date : 2022-01-01DOI: 10.4236/ijoc.2022.123012
Nabil Idris, A. J. Anderson, O. Bakare
{"title":"Synthesis and Characterization of 1,4-Benzodioxane-6-Carboxylic Acid Amide Analogs","authors":"Nabil Idris, A. J. Anderson, O. Bakare","doi":"10.4236/ijoc.2022.123012","DOIUrl":"https://doi.org/10.4236/ijoc.2022.123012","url":null,"abstract":"","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70726780","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}
Pub Date : 2022-01-01DOI: 10.4236/ijoc.2022.124013
A. C. Bispo, Fernanda A. F. Almeida, J. B. Silva, M. Mamede
{"title":"Peptides Radiofluorination: Main Methods and Highlights","authors":"A. C. Bispo, Fernanda A. F. Almeida, J. B. Silva, M. Mamede","doi":"10.4236/ijoc.2022.124013","DOIUrl":"https://doi.org/10.4236/ijoc.2022.124013","url":null,"abstract":"","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70726842","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}
Pub Date : 2021-08-11DOI: 10.4236/ijoc.2021.113011
Helmy M. Sakr, R. Ayyad, Kazem Mahmoud, A. Mansour, A. G. Ahmed
This work, contains some new compounds from benzimidazole derivatives, which are synthesized by condensation of Orthophenylene diamine and Carbon disulfide resulting in 2-Mercapto-benzimidazole which is treated by alcoholic potassium hydroxide forming potassium salt of 2-mercaptobenzimidazole which reacts with different substances (alkyl chloroacetates, chloroacetic chloride, alkyl halides) also the ethoxy carbonyl methyl thiobenzimidazole reacts with different amines. In addition to chloromethyl benzimidazole which resulted from the reaction between orthophenylene diamine and chloroacetic acid, which reacted with different amines. The synthesized compound tested as analgesics and anticancer activity the new derivatives revealed moderate, strong and very strong analgesics and moderate and strong anticancer activity.
{"title":"Design, Synthesis of Analgesics and Anticancer of Some New Derivatives of Benzimidazole","authors":"Helmy M. Sakr, R. Ayyad, Kazem Mahmoud, A. Mansour, A. G. Ahmed","doi":"10.4236/ijoc.2021.113011","DOIUrl":"https://doi.org/10.4236/ijoc.2021.113011","url":null,"abstract":"This work, contains some new compounds from benzimidazole derivatives, which are synthesized by condensation of Orthophenylene \u0000diamine and Carbon disulfide resulting in 2-Mercapto-benzimidazole \u0000which is treated by alcoholic potassium hydroxide forming \u0000potassium salt of 2-mercaptobenzimidazole which reacts with different \u0000substances (alkyl chloroacetates, chloroacetic chloride, alkyl halides) \u0000also the ethoxy carbonyl methyl thiobenzimidazole reacts with different amines. \u0000In addition to chloromethyl benzimidazole which resulted from the reaction \u0000between orthophenylene diamine and chloroacetic acid, which reacted with \u0000different amines. The synthesized compound tested as analgesics and anticancer \u0000activity the new derivatives revealed moderate, strong and very strong \u0000analgesics and moderate and strong anticancer activity.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43120277","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}
Pub Date : 2021-08-11DOI: 10.4236/ijoc.2021.113008
A. F. Awantu, Godfred A. Ayimele, J. J. Bankeu, E. Nantia, P. Fokou, F. Boyom, E. Nfor, B. Lenta, S. Ngouela
Two new hydralazine hydrochloride-derived Schiff bases: (E)-1-(Phthalazin- 1-yl)-1-[(Pyridin-2-yl)Ethylidene]Hydralazine (PPEH), and 1-[2-(1-(pyridine- 3-yl)ethylidene)hydrazinyl]phthalazine (PEHP), were synthesized and partially characterized by spectroscopic and crystallographic methods including IR and X-ray. The single-crystal X-ray diffraction (SCXRD) analysis of PEHP indicates that the hydralazine moiety of both ligands possesses the exocyclic C=N bond. Both, PPEH and PEHP were tested as antimicrobials and antiparasites. Just PEHP could be considered as slightly antiplasmodial and antibacterial agent. In effect, PPEH showed low antimicrobial activity against one bacterial strain with Minimum Inhibitory Concentration (MIC) value of 250 μg/ml while PEHP showed very interesting activity against 18 out of 19 bacterial strains with MIC of 31.25 - 250 μg/ml compared to the standard drug, amoxicillin. PPEH and PEHP showed higher reducing activity on ferric ions compared to Vitamin C. On the other hand, both hidrazaline synthetized derivatives showed as better reducing agents than Vitamin C on ferric ions, while again, only the PEHP showed slightly high inhibition of lipid peroxidation using Vitamin C as standard. Regarding their catalase activity, both compounds showed concentration dependent effect, but Vitamin C continued showing a higher stimulatory effect on the enzyme activity. Additionally, while PPEH showed less than 80% inhibition in the preliminary antiplasmodial assay and so was not considered for the dose-response studies, PEHP displayed an inhibition percentage of 83.60% and 50% Inhibitory Concentration (IC50) value of 44.13 μg/mL compared to the standard drug, artemisinin and was classified as slightly active.
{"title":"Synthesis, Molecular Structure, Anti-Plasmodial, Antimicrobial and Anti-Oxidant Screening of (E)-1-(Phthalazin-1-yl)-1-[(Pyridin-2-yl)Ethylidene]Hydralazine and 1-[2-(1-(pyridine-3- yl)ethylidene)hydrazinyl]phthalazine","authors":"A. F. Awantu, Godfred A. Ayimele, J. J. Bankeu, E. Nantia, P. Fokou, F. Boyom, E. Nfor, B. Lenta, S. Ngouela","doi":"10.4236/ijoc.2021.113008","DOIUrl":"https://doi.org/10.4236/ijoc.2021.113008","url":null,"abstract":"Two new hydralazine hydrochloride-derived Schiff bases: (E)-1-(Phthalazin- 1-yl)-1-[(Pyridin-2-yl)Ethylidene]Hydralazine (PPEH), and 1-[2-(1-(pyridine- 3-yl)ethylidene)hydrazinyl]phthalazine (PEHP), were synthesized and partially characterized by spectroscopic and crystallographic methods including IR and X-ray. The single-crystal X-ray diffraction (SCXRD) analysis of PEHP indicates that the hydralazine moiety of both ligands possesses the exocyclic C=N bond. Both, PPEH and PEHP were tested as antimicrobials and antiparasites. Just PEHP could be considered as slightly antiplasmodial and antibacterial agent. In effect, PPEH showed low antimicrobial activity against one bacterial strain with Minimum Inhibitory Concentration (MIC) value of 250 μg/ml while PEHP showed very interesting activity against 18 out of 19 bacterial strains with MIC of 31.25 - 250 μg/ml compared to the standard drug, amoxicillin. PPEH and PEHP showed higher reducing activity on ferric ions compared to Vitamin C. On the other hand, both hidrazaline synthetized derivatives showed as better reducing agents than Vitamin C on ferric ions, while again, only the PEHP showed slightly high inhibition of lipid peroxidation using Vitamin C as standard. Regarding their catalase activity, both compounds showed concentration dependent effect, but Vitamin C continued showing a higher stimulatory effect on the enzyme activity. Additionally, while PPEH showed less than 80% inhibition in the preliminary antiplasmodial assay and so was not considered for the dose-response studies, PEHP displayed an inhibition percentage of 83.60% and 50% Inhibitory Concentration (IC50) value of 44.13 μg/mL compared to the standard drug, artemisinin and was classified as slightly active.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47159336","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}
Pub Date : 2021-08-11DOI: 10.4236/ijoc.2021.113009
Rasha Ghanem Kattoub, Faten Sliman, Mohammad Kousara
The serine/threonine Akt kinase signaling pathway plays an essential role not only in tumorigenesis but also in the potential response to anticancer therapeutic agents. Therefore, aiming to identify potent and selective Akt inhibitors, a novel series of benzimidazole derivatives were designed and docked within the crystal structure of Akt1 kinase. In order to predict their selectivity, the hit compounds were docked against the protein kinase A (PKA), which is the closely related AGC family kinase protein. Moreover, in-silico ADMET-related descriptors were estimated to predict the pharmacokinetic properties for the selected compounds. Among the designed molecules, four compounds were found to have the best binding affinity and good selectivity to Akt1 kinase, furthermore, those compounds had acceptable ADMET properties and were predicted to be non-mutagenic, which could account them as promising Akt1 inhibitory agents for further investigations.
{"title":"Development of Novel Benzimidazole Derivates as Potent and Selective Akt Kinase Inhibitors Using In-silico Approaches","authors":"Rasha Ghanem Kattoub, Faten Sliman, Mohammad Kousara","doi":"10.4236/ijoc.2021.113009","DOIUrl":"https://doi.org/10.4236/ijoc.2021.113009","url":null,"abstract":"The serine/threonine Akt kinase signaling pathway \u0000plays an essential role not only in tumorigenesis but also in the potential \u0000response to anticancer therapeutic agents. Therefore, aiming to identify potent \u0000and selective Akt inhibitors, a novel series of benzimidazole derivatives were designed and docked within the crystal structure of Akt1 kinase. In \u0000order to predict their selectivity, the hit compounds were docked against the \u0000protein kinase A (PKA), which is the closely related AGC family kinase protein. \u0000Moreover, in-silico ADMET-related descriptors were estimated to predict the pharmacokinetic \u0000properties for the selected compounds. Among the designed molecules, four \u0000compounds were found to have the best binding affinity and good selectivity to \u0000Akt1 kinase, furthermore, those compounds had acceptable ADMET properties and were predicted to be non-mutagenic, which could account them as promising Akt1 \u0000inhibitory agents for further investigations.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47799555","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}
Pub Date : 2021-06-30DOI: 10.4236/ijoc.2021.112007
A. Issa, Faten Sliman, J. Harbali
CDK2 is one of the most important members of Cyclin-dependent kinases. It is a critical modulator of various oncogenic signaling pathways, and its activity is vital for loss of proliferative control during oncogenesis. This work has focused on developing a pharmacophore model for CDK2 inhibitors by using a dataset of known inhibitors as a pre-filter throughout the virtual screening and docking process. Consequently, the best pharmacophore model was made of one hydrogen bond acceptor, and two aromatic ring features with a high correlation value of 0.906. The validation findings proved out that the selected model can be used as a filter to screen new molecules like Enamine kinase hinge region directed library against CDK2. As a result, 69 hits were subjected to molecular docking studies. Eventually, three compounds (5909, 701 and 8397) scored good interaction energy values and strong molecular interactions. Hence, they were identified as leads for novel CDK2 inhibitors as anticancer drugs.
{"title":"Pharmacophore Based Virtual Screening for Identification of Novel CDK2 Inhibitors","authors":"A. Issa, Faten Sliman, J. Harbali","doi":"10.4236/ijoc.2021.112007","DOIUrl":"https://doi.org/10.4236/ijoc.2021.112007","url":null,"abstract":"CDK2 is one of the most important members of Cyclin-dependent kinases. It is a \u0000critical modulator of various oncogenic signaling pathways, and its activity is \u0000vital for loss of proliferative control \u0000during oncogenesis. This work has focused on developing a pharmacophore model \u0000for CDK2 inhibitors by using a dataset of known inhibitors as a \u0000pre-filter throughout the virtual screening and docking process. Consequently, \u0000the best pharmacophore model was made of one hydrogen bond acceptor, and two \u0000aromatic ring features with a high correlation value of 0.906. The validation findings \u0000proved out that the selected model can be used as a filter to screen new \u0000molecules like Enamine kinase hinge region directed library against CDK2. \u0000As a result, 69 hits were subjected to molecular docking studies. Eventually, \u0000three compounds (5909, 701 and 8397) scored good interaction \u0000energy values and strong molecular interactions. Hence, they were identified as \u0000leads for novel CDK2 inhibitors as anticancer drugs.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44465957","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}
Pub Date : 2021-06-30DOI: 10.4236/ijoc.2021.112006
Julio C. González-Rodríguez, Carlos González-Romero, E. Cuevas-Yáñez, J. Vega, C. Jankowski, D. Corona-Becerril
Reaction of ethyl (Z)-3-(heteroaryl/aryl)-2-((triphenyl-λ5-phosphaneylidene) amino) acrylates intermediates with 2,3-thiophenedicarboxaldehyde was used in novel Tandem three consecutive reactions: aza-Wittig, imine condensation and electrophilic heteroaromatic cyclization to obtain a series of indolizines. A tentative mechanism of this reaction is proposed.
{"title":"Novel Tandem Three Consecutive Reactions: Aza-Wittig, Imine Condensation and Electrophilic Aromatic Substitution Strategy to Indolizine Synthesis","authors":"Julio C. González-Rodríguez, Carlos González-Romero, E. Cuevas-Yáñez, J. Vega, C. Jankowski, D. Corona-Becerril","doi":"10.4236/ijoc.2021.112006","DOIUrl":"https://doi.org/10.4236/ijoc.2021.112006","url":null,"abstract":"Reaction of ethyl \u0000(Z)-3-(heteroaryl/aryl)-2-((triphenyl-λ5-phosphaneylidene) amino) acrylates \u0000intermediates with 2,3-thiophenedicarboxaldehyde \u0000was used in novel Tandem three \u0000consecutive reactions: aza-Wittig, imine condensation and electrophilic heteroaromatic cyclization to obtain a series of \u0000indolizines. A tentative mechanism of this reaction is proposed.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41449888","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}
Pub Date : 2021-02-18DOI: 10.21203/rs.3.rs-202536/v1
E. Nabil, Tawfik A Khattab, S. Kamel
Textiles are among the most fragile artefacts in the world. They have been difficult to preserve even in the best circumstances. Herein, we studied an artefact fabric of a special nature in terms of usage. Despite the multiple applications of textiles, the piece understudy is one of the unique pieces that the ancient Egyptian used as fenders for King Khufu first solar boat which is the second-largest discovery in Egypt history. The boat was discovered inside a limestone pit. It was disassembled and arranged in several layers. Four pillows of wrapped fabric were found in the first layer, which were used as boat fenders. This use is in itself a great discovery of the role played by textiles in the manufacture of ancient boats. Thus, we conducted tests and analytical studies of those fenders using a scanning electron microscopy (SEM) and an optical microscope to identify the type and nature of fibers, spinning method and aspects of damage. Both energy-dispersive X-ray (EDX) analysis and infrared analysis (FT-IR) were employed to explore the elemental content of the sample and to study the functional groups of the fabric. These analytical processes were useful in carrying out the restoration and preservation work necessary for the artefact under study.
{"title":"Multi-technique characterization and conservation of an ancient Egyptian fabric from King Khufu first solar ship","authors":"E. Nabil, Tawfik A Khattab, S. Kamel","doi":"10.21203/rs.3.rs-202536/v1","DOIUrl":"https://doi.org/10.21203/rs.3.rs-202536/v1","url":null,"abstract":"\u0000 Textiles are among the most fragile artefacts in the world. They have been difficult to preserve even in the best circumstances. Herein, we studied an artefact fabric of a special nature in terms of usage. Despite the multiple applications of textiles, the piece understudy is one of the unique pieces that the ancient Egyptian used as fenders for King Khufu first solar boat which is the second-largest discovery in Egypt history. The boat was discovered inside a limestone pit. It was disassembled and arranged in several layers. Four pillows of wrapped fabric were found in the first layer, which were used as boat fenders. This use is in itself a great discovery of the role played by textiles in the manufacture of ancient boats. Thus, we conducted tests and analytical studies of those fenders using a scanning electron microscopy (SEM) and an optical microscope to identify the type and nature of fibers, spinning method and aspects of damage. Both energy-dispersive X-ray (EDX) analysis and infrared analysis (FT-IR) were employed to explore the elemental content of the sample and to study the functional groups of the fabric. These analytical processes were useful in carrying out the restoration and preservation work necessary for the artefact under study.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42116315","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}
Pub Date : 2021-01-28DOI: 10.4236/IJOC.2021.111002
Saba Khan, S. Amani, M. Amani
Along with oil and gas operations, huge amounts of sulfur byproducts are produced. For example, in the State of Qatar which has the third largest proven reserves of natural gas, an incredible amount of sulfur is produced as byproduct from its natural gas processing facilities. The amount of produced sulfur surpasses by far the amount that can be utilized currently in the country. Hydrogen sulfide (H2S) existing in natural gas extracted from Qatar’s North Field is converted to elemental sulfur using the conventional Claus process. Managing byproduct sulfur from natural gas processing is a key aspect of economic development and environmental protection in many countries with oil and gas facilities. Therefore, new markets must be found to utilize sulfur to avoid disposal crises. Sulfur byproduct from natural gas can be utilized for various applications. This paper discusses alternative potential uses for sulfur in addition to the current practices of sulfur utilization. Some of these alternative applications of sulfur byproducts include the potential usage for medicinal uses, road construction, batteries, hydrogen production, structural additives, solar energy, waste treatment, arsenite removal, and production of maize.
{"title":"Alternative and Potential Uses for the Sulfur Byproducts Produced from Oil and Gas Fields","authors":"Saba Khan, S. Amani, M. Amani","doi":"10.4236/IJOC.2021.111002","DOIUrl":"https://doi.org/10.4236/IJOC.2021.111002","url":null,"abstract":"Along with oil and gas operations, huge amounts of sulfur byproducts are produced. For example, in the State of Qatar which has the third largest proven reserves of natural gas, an incredible amount of sulfur is produced as byproduct from its natural gas processing facilities. The amount of produced sulfur surpasses by far the amount that can be utilized currently in the country. Hydrogen sulfide (H2S) existing in natural gas extracted from Qatar’s North Field is converted to elemental sulfur using the conventional Claus process. Managing byproduct sulfur from natural gas processing is a key aspect of economic development and environmental protection in many countries with oil and gas facilities. Therefore, new markets must be found to utilize sulfur to avoid disposal crises. Sulfur byproduct from natural gas can be utilized for various applications. This paper discusses alternative potential uses for sulfur in addition to the current practices of sulfur utilization. Some of these alternative applications of sulfur byproducts include the potential usage for medicinal uses, road construction, batteries, hydrogen production, structural additives, solar energy, waste treatment, arsenite removal, and production of maize.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":"11 1","pages":"14-23"},"PeriodicalIF":0.0,"publicationDate":"2021-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47866164","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}
Pub Date : 2021-01-28DOI: 10.4236/IJOC.2021.111001
M. Gorbachev, N. Gorinchoy, I. Arsene
Basing on the DFT calculations we propose the new theoretical model which describes both the surface tension σ of the short chain n-alkanes at their normal boiling points and their reaction rate constants with hydroxyl radicals OH• (at 297 ± 2 K) on the basis of their molecular orbital electronic characteristics. It has been shown that intermolecular dispersion attraction within the surface liquid monolayer of these compounds, as well as their reaction rate constants k with OH• radicals are determined by the energies Eorb of the specific occupied molecular orbitals which are the same in the determination of both the above physico-chemical characteristics of the studied n-alkanes. The received regression equations confirm the theoretically found dependences between the quantities of σ and k and the module |Eorb|. For the compounds under study this fact indicates the key role of their electronic structure particularities in determination of both the physical (surface tension) and the chemical (reaction rate constants) properties.
{"title":"Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study","authors":"M. Gorbachev, N. Gorinchoy, I. Arsene","doi":"10.4236/IJOC.2021.111001","DOIUrl":"https://doi.org/10.4236/IJOC.2021.111001","url":null,"abstract":"Basing on the DFT calculations we propose the new theoretical model which describes both the surface tension σ of the short chain n-alkanes at their normal boiling points and their reaction rate constants with hydroxyl radicals OH• (at 297 ± 2 K) on the basis of their molecular orbital electronic characteristics. It has been shown that intermolecular dispersion attraction within the surface liquid monolayer of these compounds, as well as their reaction rate constants k with OH• radicals are determined by the energies Eorb of the specific occupied molecular orbitals which are the same in the determination of both the above physico-chemical characteristics of the studied n-alkanes. The received regression equations confirm the theoretically found dependences between the quantities of σ and k and the module |Eorb|. For the compounds under study this fact indicates the key role of their electronic structure particularities in determination of both the physical (surface tension) and the chemical (reaction rate constants) properties.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":"11 1","pages":"1-13"},"PeriodicalIF":0.0,"publicationDate":"2021-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47629199","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}
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