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Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules 新的交换相关泛函在再现丙烯酸丁酯和甲基丙烯酸丁酯分子红外光谱中的准确性和适用性
Organic Chemistry International Pub Date : 2013-10-09 DOI: 10.1155/2013/834520
O. Belaidi, T. Bouchaour, U. Maschke
{"title":"Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules","authors":"O. Belaidi, T. Bouchaour, U. Maschke","doi":"10.1155/2013/834520","DOIUrl":"https://doi.org/10.1155/2013/834520","url":null,"abstract":"The butyl acrylate and butyl methacrylate were optimized by seven functionals. All the structures found are local minima and belong to the Cs symmetry. The calculated frequencies are scaled and ranked according to their square errors. The scaling factors of the B972 and B98 functionals fail to reproduce the infrared spectra. The calculated and scaled frequencies with G96LYP, OLYP, and HCTH functionals give acceptable correlations with the experimental spectra. The scaling factors for O3LYP/6-31G(f,p) and O3LYP/6-311","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85050657","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: 3
Utility of Activated Nitriles in the Synthesis of Novel Heterocyclic Compounds with Antitumor Activity 活性腈在合成新型抗肿瘤杂环化合物中的应用
Organic Chemistry International Pub Date : 2013-10-03 DOI: 10.1155/2013/259348
A. Salman
{"title":"Utility of Activated Nitriles in the Synthesis of Novel Heterocyclic Compounds with Antitumor Activity","authors":"A. Salman","doi":"10.1155/2013/259348","DOIUrl":"https://doi.org/10.1155/2013/259348","url":null,"abstract":"Reaction of cyanoacetic acid hydrazide (1) with 4-methoxyacetophenone and 4-chlorobenzaldehyde (2a,b) afforded the corresponding 2-cyanoacetohydrazide derivatives (3a,b) respectively. The latter compounds were utilized as a key intermediate for the synthesis of new heterocyclic compounds. Newly synthesized compounds were characterized by elemental analyses and spectral data. The antitumor evaluation of some newly synthesized compounds was screened in vitro against human breast cancer cell line (MCF-7).","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73485157","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: 5
Synthesis of Bis-2,3-dihydroquinazolin-4(1H)-ones and 2,3-Dihydroquinazolin-4(1H)-ones Derivatives with the Aid of Silica-Supported Preyssler Nanoparticles 二氧化硅负载的Preyssler纳米颗粒辅助合成双-2,3-二氢喹唑啉-4(1H)- 1和2,3-二氢喹唑啉-4(1H)- 1衍生物
Organic Chemistry International Pub Date : 2013-09-11 DOI: 10.1155/2013/848237
A. Gharib, Bibi Robabeh Hashemipour Khorasani, M. Jahangir, M. Roshani, R. Safaee
{"title":"Synthesis of Bis-2,3-dihydroquinazolin-4(1H)-ones and 2,3-Dihydroquinazolin-4(1H)-ones Derivatives with the Aid of Silica-Supported Preyssler Nanoparticles","authors":"A. Gharib, Bibi Robabeh Hashemipour Khorasani, M. Jahangir, M. Roshani, R. Safaee","doi":"10.1155/2013/848237","DOIUrl":"https://doi.org/10.1155/2013/848237","url":null,"abstract":"One-pot three-component condensation of isatoic anhydride with primary amines or ammonium carbonate and aromatic aldehydes in refluxing ethanol in the presence of catalytic amounts of silica-supported preyssler nanoparticles (SPNP) afforded the corresponding 2,3-dihydroquinazolin-4(1H)-ones in high yields, and bis-dihydroquinazolinones were synthesized for the first time by a novel pseudo-five-component condensation of isatoic anhydride, a primary amine, and a dialdehyde in water. The catalyst is reusable and can be applied several times without any decrease in product yield.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73817160","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: 8
Novel ZrOCl2·8H2O-Catalysed One-Pot Multicomponent Synthesis of 9,10-Dihydro-8H-benzo[a]xanthen-11(12H)-one Derivatives 新型ZrOCl2·8h2o催化一锅多组分合成9,10-二氢- 8h -苯并[a]杂原烯-11(12H)- 1衍生物
Organic Chemistry International Pub Date : 2013-09-10 DOI: 10.1155/2013/978397
M. R. P. Heravi, M. Ahmadinejad, B. Masoumi, K. Nejati
{"title":"Novel ZrOCl2·8H2O-Catalysed One-Pot Multicomponent Synthesis of 9,10-Dihydro-8H-benzo[a]xanthen-11(12H)-one Derivatives","authors":"M. R. P. Heravi, M. Ahmadinejad, B. Masoumi, K. Nejati","doi":"10.1155/2013/978397","DOIUrl":"https://doi.org/10.1155/2013/978397","url":null,"abstract":"A simple and efficient protocol for the synthesis of highly substituted xanthenes is developed through the condensation of β-naphthol, aldehydes, and cyclic 5,5-dimethylcyclohexane-1,3-dione with zirconium oxychloride octahydrate as a catalyst via multicomponent condensation strategy. The present method gives good to excellent yields of substituted 9,10-dihydro-8H-benzo[a]xanthen-11(12H)-one derivatives.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78516400","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: 4
Synthesis, Characterization, and Biological Activity of 5-Phenyl-1,3,4-thiadiazole-2-amine Incorporated Azo Dye Derivatives 5-苯基-1,3,4-噻二唑-2-胺偶氮染料衍生物的合成、表征和生物活性
Organic Chemistry International Pub Date : 2013-08-18 DOI: 10.1155/2013/370626
C. T. K. Kumar, J. Keshavayya, Tantry N. Rajesh, S. K. Peethambar, Angadi R. Shoukat Ali
{"title":"Synthesis, Characterization, and Biological Activity of 5-Phenyl-1,3,4-thiadiazole-2-amine Incorporated Azo Dye Derivatives","authors":"C. T. K. Kumar, J. Keshavayya, Tantry N. Rajesh, S. K. Peethambar, Angadi R. Shoukat Ali","doi":"10.1155/2013/370626","DOIUrl":"https://doi.org/10.1155/2013/370626","url":null,"abstract":"5-Phenyl-1,3,4-thiadiazole-2-amine has been synthesized by single step reaction. A series of heterocyclic azodyes were synthesized by diazotisation of 5-phenyl-1,3,4-thiadiazole-2-amine by nitrosyl sulphuric acid followed by coupling with different coupling compounds such as 8-hydroxyquinoline, 2,6-diaminopyridine, 2-naphthol, N,N-dimethyl aniline, resorcinol, and 4,6-dihydroxypyrimidine. The dyes were characterized by UV-Vis, IR, 1H-NMR, 13C NMR, and elemental analysis. The synthesized compounds were also screened for biological activity.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81908822","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: 38
Catalytic Synthesis of 3-Methyl-1-phenyl-1H-benzo[g]pyrazolo[3,4-b]quinoline-5,10-dione Derivatives Using Cerium Oxide Nanoparticles as Heterogeneous Catalyst in Green Conditions 绿色条件下氧化铈纳米颗粒催化合成3-甲基-1-苯基- 1h -苯并[g]吡唑[3,4-b]喹啉-5,10-二酮衍生物
Organic Chemistry International Pub Date : 2013-08-06 DOI: 10.1155/2013/584708
A. Gharib, Bibi Robabeh Hashemipour Khorasani, M. Jahangir, M. Roshani, R. Safaee
{"title":"Catalytic Synthesis of 3-Methyl-1-phenyl-1H-benzo[g]pyrazolo[3,4-b]quinoline-5,10-dione Derivatives Using Cerium Oxide Nanoparticles as Heterogeneous Catalyst in Green Conditions","authors":"A. Gharib, Bibi Robabeh Hashemipour Khorasani, M. Jahangir, M. Roshani, R. Safaee","doi":"10.1155/2013/584708","DOIUrl":"https://doi.org/10.1155/2013/584708","url":null,"abstract":"We have developed a new methodology for the synthesis of 3-methyl-1-phenyl-1H-benzo[g]pyrazolo[3,4-b]quinoline-5,10-dione derivatives in excellent yields. A new green chemistry protocol with the reusability of the nanoparticle as catalyst has been developed for the synthesis of 3-methyl-1-phenyl-1H-benzo[g]pyrazolo[3,4-b]quinoline-5,10-dione derivatives via one-pot reaction of 3-methyl-1-phenyl-1H-pyrazol-5-amine, arylaldehydes, and 2-hydroxynaphthalene-1,4-dione in water as green solvent and using cerium oxide nanoparticles (CONPs) as heterogeneous catalyst. The present methodology affords several advantages such as simple procedure, excellent yields, and short reaction time. The catalyst is inexpensive, stable, easily recycled, and reused for several cycles with consistent activity.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81677069","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: 3
Green Chemical Synthesis and Analgesic Activity of Fluorinated Thiazolidinone, Pyrazolidinone, and Dioxanedione Derivatives 氟化噻唑烷酮、吡唑烷酮和二氧环二酮衍生物的绿色化学合成及其镇痛活性
Organic Chemistry International Pub Date : 2013-07-21 DOI: 10.1155/2013/976032
H. Sachdeva, Diksha Dwivedi, P. Goyal
{"title":"Green Chemical Synthesis and Analgesic Activity of Fluorinated Thiazolidinone, Pyrazolidinone, and Dioxanedione Derivatives","authors":"H. Sachdeva, Diksha Dwivedi, P. Goyal","doi":"10.1155/2013/976032","DOIUrl":"https://doi.org/10.1155/2013/976032","url":null,"abstract":"Facile lemon juice catalyzed green and efficient synthesis of a series of new classes of 5-(fluorinatedbenzylidene)-2-thioxo-1,3-thiazolidin-4-ones (3a–e), 5-methyl-4-(fluorinatedbenzylidene)-2-phenylpyrazolidin-3-ones (5a–e), and 2,2-dimethyl-5-(fluorinatedbenzylidene)-1,3-dioxane-4,6-diones (7a–e) by the reaction of fluorinated aromatic aldehydes with active methylene compounds is reported. Lemon juice is natural acid catalyst which is readily available, cheap, nontoxic, and ecofriendly. This method is experimentally simple, clean, high yielding, green, and with reduced reaction times. The product is purified by simple filtration followed by washing with water and drying process. Some of the synthesized compounds have been evaluated “in vivo” for their analgesic activity and all the synthesized compounds are characterized by IR, 1H NMR, 13C NMR, 19F NMR, and mass spectral studies.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80245136","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: 7
Synthesis, Characterization, and Biological Activity of 4-(2-Hydroxy-5-(aryl-diazenyl)phenyl)-6-(aryl)pyrimidin-2-ols Derivatives 4-(2-羟基-5-(芳基二氮基)苯基)-6-(芳基)嘧啶-2-醇衍生物的合成、表征和生物活性
Organic Chemistry International Pub Date : 2013-07-01 DOI: 10.1155/2013/582079
C. Pandhurnekar, Ekta M. Meshram, Himani N. Chopde, Rameshkumar J. Batra
{"title":"Synthesis, Characterization, and Biological Activity of 4-(2-Hydroxy-5-(aryl-diazenyl)phenyl)-6-(aryl)pyrimidin-2-ols Derivatives","authors":"C. Pandhurnekar, Ekta M. Meshram, Himani N. Chopde, Rameshkumar J. Batra","doi":"10.1155/2013/582079","DOIUrl":"https://doi.org/10.1155/2013/582079","url":null,"abstract":"With the aim of synthesizing new heterocyclic compounds and exploring biological potency, new series of chalcones, that is, 3-(2-hydroxy-5-(aryl-diazenyl)phenyl)-1-(aryl)prop-2-en-1-one and their pyrimidine derivatives, that is, 4-(2-hydroxy-5-(aryl-diazenyl)phenyl)-6-(aryl)pyrimidin-2-ols were synthesized using different aromatic amines and salicylaldehyde as starting moieties. The structures of newly synthesized compounds were confirmed using different spectroscopic techniques such as IR, 1H-NMR, 13C-NMR, and mass spectral analysis, and elemental analysis. The newly synthesized pyrimidines derivatives were screened for their in vitro antibacterial and antifungal activities. It was observed that some of the newly synthesized compounds had shown promising activity against several bacterial and fungal stains. Anti-bacterial activity and anti-fungal activity studies revealed that pyrimidine derivatives consisting of nitro group in their molecular structure possess better activity than their corresponding chalcones.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79387235","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: 16
Catalytic Synthesis of Pyrano- and Furoquinolines Using Nano Silica Chromic Acid at Room Temperature 室温下纳米二氧化硅铬酸催化合成吡喃和呋喃喹啉
Organic Chemistry International Pub Date : 2013-06-17 DOI: 10.1155/2013/693763
A. Gharib, M. Jahangir
{"title":"Catalytic Synthesis of Pyrano- and Furoquinolines Using Nano Silica Chromic Acid at Room Temperature","authors":"A. Gharib, M. Jahangir","doi":"10.1155/2013/693763","DOIUrl":"https://doi.org/10.1155/2013/693763","url":null,"abstract":"Nano silica chromic acid (nano-SCA) is found to catalyze efficiently the three component-coupling reactions of aldehydes, amines, and cyclic enol ethers such as 3,4-dihydro-2H-pyran and 2,3-dihydrofuran under mild conditions to afford the corresponding pyrano- and furanoquinolines in excellent yields with high endoselectivity. Interestingly, 2,3-dihydrofuran afforded selectively endoproducts under the similar reaction conditions. Heterogeneous reaction conditions, easy procedure, short reaction time, and high yields are some important advantages of this method.","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75567539","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: 3
Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations 用密度泛函理论计算2-乙基丙烯酸己酯的分子结构和振动谱
Organic Chemistry International Pub Date : 2013-06-02 DOI: 10.1155/2013/348379
O. Belaidi, T. Bouchaour, U. Maschke
{"title":"Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations","authors":"O. Belaidi, T. Bouchaour, U. Maschke","doi":"10.1155/2013/348379","DOIUrl":"https://doi.org/10.1155/2013/348379","url":null,"abstract":"The Fourier transform infrared spectra (FTIR) of 2-ethylhexyl acrylate have been measured in liquid phase. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using density functional theory. We found two local minima representing s-cis and s-trans conformations for 2-ethylhexyl acrylate molecule. The optimized geometries at DFT//B3LYP/6-311","PeriodicalId":19688,"journal":{"name":"Organic Chemistry International","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83583523","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: 6
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