M. Shirmardi, A. Mesdaghinia, A. Mahvi, S. Nasseri, R. Nabizadeh
Azo dyes are one of the synthetic dyes that are used in many textile industries. Adsorption is one of the most effective techniques for removal of dye-contaminated wastewater. In this work, efficiency of multiwalled carbon nanotubes (MWCNTs) as an adsorbent for removal of Acid Red 18 (azo-dye) from aqueous solution was determined. The parameters affecting the adsorption process such as contact time, pH, adsorbent dosage, and initial dye concentration were studied. Experimental results have shown by increasing the adsorbent dosage, the rate of dye removal was increased, but the amount of adsorbed dyes per mass unit of MWCNTs was declined. pH as one of the most important influencing factors on the adsorption process was evaluated. The best pH for adsorption process was acidic pH of about 3. To describe the equilibrium of adsorption, the Langmuir, Freundlich and Temkin isotherms were used. The Langmuir isotherm (R2=0.985) was the best fitted for experimental data with maximum adsorption capacity of 166.67 mg/g. A higher correlation value of the kinetic's model was observed close to pseudo second order (R2=0.999) compared to other kinetic models.
{"title":"Kinetics and Equilibrium Studies on Adsorption of Acid Red 18 (Azo-Dye) Using Multiwall Carbon Nanotubes (MWCNTs) from Aqueous Solution","authors":"M. Shirmardi, A. Mesdaghinia, A. Mahvi, S. Nasseri, R. Nabizadeh","doi":"10.1155/2012/541909","DOIUrl":"https://doi.org/10.1155/2012/541909","url":null,"abstract":"Azo dyes are one of the synthetic dyes that are used in many textile industries. Adsorption is one of the most effective techniques for removal of dye-contaminated wastewater. In this work, efficiency of multiwalled carbon nanotubes (MWCNTs) as an adsorbent for removal of Acid Red 18 (azo-dye) from aqueous solution was determined. The parameters affecting the adsorption process such as contact time, pH, adsorbent dosage, and initial dye concentration were studied. Experimental results have shown by increasing the adsorbent dosage, the rate of dye removal was increased, but the amount of adsorbed dyes per mass unit of MWCNTs was declined. pH as one of the most important influencing factors on the adsorption process was evaluated. The best pH for adsorption process was acidic pH of about 3. To describe the equilibrium of adsorption, the Langmuir, Freundlich and Temkin isotherms were used. The Langmuir isotherm (R2=0.985) was the best fitted for experimental data with maximum adsorption capacity of 166.67 mg/g. A higher correlation value of the kinetic's model was observed close to pseudo second order (R2=0.999) compared to other kinetic models.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"2371-2383"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/541909","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64331870","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}
Metal phthalocyanines are one of the most promising candidates to be used in the fabrication of such devices. Among various phthalocyanines, Iron Hexadecachloro Phthalocyanine (Cl16FePc) has received less attention. Basic characteristics of Cl16FePc are not reported in literature. Hexadecacholoro phthalocyanines have attracted interest as possible n-type organic semiconductor with high electron mobility and good stability characteristics. In the present work we investigate the optical band gap of the Cl16FePc thin films from the optical absorption spectrum as a function of air annealing temperatures and their suitability for the fabrication of molecular electronic devices. Some optical properties of the samples were studied as a function of γ-radiation doses also. Optical transition is found to be of direct type and optical band gaps are determined by analyzing the absorption spectrum. Vacuum sublimed thin films of Iron hexadecachloro phthalocyanine were prepared at room temperature onto glass substrates at a base pressure of 10-5 Torr on precleaned glass substrates using Hind Hivac 12A4 coating plant. The optical energy band gap Eg were calculated. The mechanism of optical absorption follow the rule of direct transition. In the present paper we also report refractive index, real and imaginary parts of optical dielectric constant etc. from the reflectance measurements.
{"title":"Influence of Air Annealing and Gamma Ray Irradiation on the Optical Properties of Cl16FePc Thin Films","authors":"R. Koshy, C. S. Menon","doi":"10.1155/2012/726415","DOIUrl":"https://doi.org/10.1155/2012/726415","url":null,"abstract":"Metal phthalocyanines are one of the most promising candidates to be used in the fabrication of such devices. Among various phthalocyanines, Iron Hexadecachloro Phthalocyanine (Cl16FePc) has received less attention. Basic characteristics of Cl16FePc are not reported in literature. Hexadecacholoro phthalocyanines have attracted interest as possible n-type organic semiconductor with high electron mobility and good stability characteristics. In the present work we investigate the optical band gap of the Cl16FePc thin films from the optical absorption spectrum as a function of air annealing temperatures and their suitability for the fabrication of molecular electronic devices. Some optical properties of the samples were studied as a function of γ-radiation doses also. Optical transition is found to be of direct type and optical band gaps are determined by analyzing the absorption spectrum. Vacuum sublimed thin films of Iron hexadecachloro phthalocyanine were prepared at room temperature onto glass substrates at a base pressure of 10-5 Torr on precleaned glass substrates using Hind Hivac 12A4 coating plant. The optical energy band gap Eg were calculated. The mechanism of optical absorption follow the rule of direct transition. In the present paper we also report refractive index, real and imaginary parts of optical dielectric constant etc. from the reflectance measurements.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"2439-2445"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/726415","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64347497","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}
Lead is considered as a general protoplasmic poison which is cumulative and slow acting. It is used in different industrial processes. Its contamination in water may cause serious environmental problems. So removal of lead from environment is very necessary. For its removal the most suitable and cheapest process is biosorption. It is a process of passive metal binding by biomass. The biosorbent used in this study is teleosts biomass (fish scales) collected from local market. The purpose of this study is to search the effect of acid treatment on biosorbent and to optimize conditions for the uptake capacity of biosorbent. The optimal conditions for the Pb2
{"title":"Removal of Lead from Synthetic Solutions by Protonated Teleosts Biomass","authors":"M. Ashraf, M. J. Maah, I. Yusoff","doi":"10.1155/2012/769180","DOIUrl":"https://doi.org/10.1155/2012/769180","url":null,"abstract":"Lead is considered as a general protoplasmic poison which is cumulative and slow acting. It is used in different industrial processes. Its contamination in water may cause serious environmental problems. So removal of lead from environment is very necessary. For its removal the most suitable and cheapest process is biosorption. It is a process of passive metal binding by biomass. The biosorbent used in this study is teleosts biomass (fish scales) collected from local market. The purpose of this study is to search the effect of acid treatment on biosorbent and to optimize conditions for the uptake capacity of biosorbent. The optimal conditions for the Pb2","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"345-353"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/769180","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64352137","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}
A novel Schiff base 2-{(E)-((2,4- dichlorophenyl)imino)methyl}phenol (LB) was synthesized from the condensation reaction of 2,4-dichloroaniline with salicyladehyde in (1:1) ratio in the presence of glacial acetic acid as catalyst. Complexation reaction of this Schiff base with copper (II), cobalt (II) as nitrate salts and with Rhodium (III) as chloride salt to produce three coordinate metal complexes, with a Schiff base: Metal ion ratio of 2:1. These compounds have been characterized by a variety of physico-chemical and spectroscopic techniques. The ligand and its metal complexes were expected to show an interesting bioactivity and cytotoxicity.
{"title":"Synthesis, Characterization and Spectroscopic Studies of A Novel 2-((E)-((2,4- dichlorophenyl)imino)methyl)phenol Schiff Base and Its Metal Complexes","authors":"E. Shamkhy, I. Al-Karkhi","doi":"10.1155/2012/928162","DOIUrl":"https://doi.org/10.1155/2012/928162","url":null,"abstract":"A novel Schiff base 2-{(E)-((2,4- dichlorophenyl)imino)methyl}phenol (LB) was synthesized from the condensation reaction of 2,4-dichloroaniline with salicyladehyde in (1:1) ratio in the presence of glacial acetic acid as catalyst. Complexation reaction of this Schiff base with copper (II), cobalt (II) as nitrate salts and with Rhodium (III) as chloride salt to produce three coordinate metal complexes, with a Schiff base: Metal ion ratio of 2:1. These compounds have been characterized by a variety of physico-chemical and spectroscopic techniques. The ligand and its metal complexes were expected to show an interesting bioactivity and cytotoxicity.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"1543-1549"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/928162","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64368585","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}
Activated carbon monoliths disc and honeycomb type were prepared by chemical activation of coconut shell with zinc chloride at different concentrations, without using a binder. The structures were characterized by N2 adsorption at 77 K and immersion calorimetry into benzene. The experimental results showed that the activation with zinc chloride produces a wide microporous development, with micropore volume between 0,38 and 0,79 cm3g-1, apparent BET surface area between 725 and 1523 m2g-1 and immersion enthalpy between 73,5 and 164,2 Jg-1. We compared the experimental enthalpy with calculated enthalpy by equation Stoeckli-Kraehenbuehl finding a data dispersion from which can infer that the structures are not purely microporous; this fact is ratified with similar behavior that the evidence t the product EoWo.
{"title":"Determination of Energy Characteristic and Microporous Volume by Immersion Calorimetry in Carbon Monoliths","authors":"J. Moreno-Piraján, L. Giraldo, D. P. Vargas","doi":"10.1155/2012/976275","DOIUrl":"https://doi.org/10.1155/2012/976275","url":null,"abstract":"Activated carbon monoliths disc and honeycomb type were prepared by chemical activation of coconut shell with zinc chloride at different concentrations, without using a binder. The structures were characterized by N2 adsorption at 77 K and immersion calorimetry into benzene. The experimental results showed that the activation with zinc chloride produces a wide microporous development, with micropore volume between 0,38 and 0,79 cm3g-1, apparent BET surface area between 725 and 1523 m2g-1 and immersion enthalpy between 73,5 and 164,2 Jg-1. We compared the experimental enthalpy with calculated enthalpy by equation Stoeckli-Kraehenbuehl finding a data dispersion from which can infer that the structures are not purely microporous; this fact is ratified with similar behavior that the evidence t the product EoWo.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"650-658"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/976275","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64372581","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}
Some peracetylated glucopyranosyl thioureas containing a heterocyclic ring system, benzo-1,3-thiazole have been prepared by the condensation reaction of tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate and corresponding substituted 2-amino-(6-substituted)benzo-1,3-thiazoles. Investigated heating conditions showed that the solventless microwave-assisted method gave higher yields of these thioureas.
以4 - o-乙酰基-β- d -葡萄糖吡喃基异硫氰酸酯与相应的2-氨基-(6-取代)苯并-1,3-噻唑为缩合反应，制备了含有杂环体系-苯并-1,3-噻唑的过乙酰化葡萄糖吡喃基硫脲。对加热条件的研究表明，无溶剂微波辅助法制备这些硫脲的收率较高。
{"title":"Synthesis of Peracetylated β-D-Glucopyranosyl Thioureas from Substituted 2-Aminobenzo-1ʹ, 3ʹ-thiazoles","authors":"N. Thanh","doi":"10.1155/2012/615601","DOIUrl":"https://doi.org/10.1155/2012/615601","url":null,"abstract":"Some peracetylated glucopyranosyl thioureas containing a heterocyclic ring system, benzo-1,3-thiazole have been prepared by the condensation reaction of tetra-O-acetyl-β-D-glucopyranosyl isothiocyanate and corresponding substituted 2-amino-(6-substituted)benzo-1,3-thiazoles. Investigated heating conditions showed that the solventless microwave-assisted method gave higher yields of these thioureas.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"55-62"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/615601","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64337530","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}
The phosphomolybdenum method for total antioxidant activity determination showed that the hexane, dichloromethane and ethyl acetate extracts of five marine sponge species collected off misamis oriental coast-Aaptos suberitoides, Dactylospongia elegans, Stylissa massa, Haliclona sp. and an unidentified species coded as KL-05, have varying degrees of antioxidant capacity. Expressed as ascorbic acid equivalents in μg/mL of extract, the hexane extract of Dactylospongia elegans (DeH) and the ethyl acetate extract of Aaptos suberitoides (AsE) showed the highest antioxidant capacity. Although the hexane extract of KL-05 (KL-05H) has considerable antioxidant activity, the ethyl acetate extract (KL-05E) showed no antioxidant activity. The brine shrimp assay for cytotoxicity indicated high bioactivity, with Haliclona sp., Dactylospongia elegans, Aaptos suberitoides and Stylissa massa exhibiting high % mortality and low LC50 values. The antioxidant and cytotoxic activities of the marine sponges may be attributed to the zoochemicals present. All sponge species contain alkaloids, saponins, tannins, and flavonoids. Terpenoids are present only in Haliclona sp. and the cardiac glycosides, only in Aaptos suberitoides and Haliclona sp.
{"title":"In Vitro Antioxidant and Cytotoxic Activities of Some Marine Sponges Collected off Misamis Oriental Coast, Philippines","authors":"A. Rivera, M. Uy","doi":"10.1155/2012/506046","DOIUrl":"https://doi.org/10.1155/2012/506046","url":null,"abstract":"The phosphomolybdenum method for total antioxidant activity determination showed that the hexane, dichloromethane and ethyl acetate extracts of five marine sponge species collected off misamis oriental coast-Aaptos suberitoides, Dactylospongia elegans, Stylissa massa, Haliclona sp. and an unidentified species coded as KL-05, have varying degrees of antioxidant capacity. Expressed as ascorbic acid equivalents in μg/mL of extract, the hexane extract of Dactylospongia elegans (DeH) and the ethyl acetate extract of Aaptos suberitoides (AsE) showed the highest antioxidant capacity. Although the hexane extract of KL-05 (KL-05H) has considerable antioxidant activity, the ethyl acetate extract (KL-05E) showed no antioxidant activity. The brine shrimp assay for cytotoxicity indicated high bioactivity, with Haliclona sp., Dactylospongia elegans, Aaptos suberitoides and Stylissa massa exhibiting high % mortality and low LC50 values. The antioxidant and cytotoxic activities of the marine sponges may be attributed to the zoochemicals present. All sponge species contain alkaloids, saponins, tannins, and flavonoids. Terpenoids are present only in Haliclona sp. and the cardiac glycosides, only in Aaptos suberitoides and Haliclona sp.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"354-358"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/506046","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64328364","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}
S. Bhinge, S. Malipatil, A. Jondhale, R. Hirave, A. Savali
The present manuscript describes the development and validation of an isocratic reverse phase high-performance liquid chromatographic (RP-HPLC) method for the estimation of Atorvastatin calcium and Fenofibrate in raw material and tablet. Atorvastatin Calcium, Fenofibrate and Diclofenac (internal standard) were well separated using a reversed phase column and mobile phase consisting of acetonitrile:KH2PO4 (50 mM) (72:28 v/v) (pH 4.1). The mobile phase was pumped at 1.0 mL/min flow rate and atorvastatin calcium and fenofibrate were detected by UV-Vis detection at 260 nm. The retention time for atorvastatin calcium, Internal Standard and fenofibrate were 4.34, 5.35 and 12.05 min, respectively. The LOD and LOQ was found to be 1.95 and 4.80 µg/mL for atorvastatin calcium whereas for fenofibrate it was found to be 1.73 and 3.98 µg/mL in mobile phase. The developed method was validated by applying parameters as precision, accuracy, selectivity, reproducibility and system suitability tests.
{"title":"A New Approach to the RP-HPLC Method for Simultaneous Estimation of Atorvastatin Calcium and Fenofibrate in Pharmaceutical Dosage Forms","authors":"S. Bhinge, S. Malipatil, A. Jondhale, R. Hirave, A. Savali","doi":"10.1155/2012/171250","DOIUrl":"https://doi.org/10.1155/2012/171250","url":null,"abstract":"The present manuscript describes the development and validation of an isocratic reverse phase high-performance liquid chromatographic (RP-HPLC) method for the estimation of Atorvastatin calcium and Fenofibrate in raw material and tablet. Atorvastatin Calcium, Fenofibrate and Diclofenac (internal standard) were well separated using a reversed phase column and mobile phase consisting of acetonitrile:KH2PO4 (50 mM) (72:28 v/v) (pH 4.1). The mobile phase was pumped at 1.0 mL/min flow rate and atorvastatin calcium and fenofibrate were detected by UV-Vis detection at 260 nm. The retention time for atorvastatin calcium, Internal Standard and fenofibrate were 4.34, 5.35 and 12.05 min, respectively. The LOD and LOQ was found to be 1.95 and 4.80 µg/mL for atorvastatin calcium whereas for fenofibrate it was found to be 1.73 and 3.98 µg/mL in mobile phase. The developed method was validated by applying parameters as precision, accuracy, selectivity, reproducibility and system suitability tests.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"1223-1229"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/171250","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64298514","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}
The Series of N-(5-(Substituted phenyl)-4,5-dihydro-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-amine compounds were prepared by reaction of 4-amino-1,2,4-Triazole with Acetyl Chloride followed by different aromatic aldehydes and cyclization with hydrazine hydrate. The structures of new compounds were confirmed by IR and 1H-NMR spectral data. Anti-bacterial and Anti-fungal activities were evaluated and compared with the standard drugs, some compounds of the series exhibited promising anti-microbial and anti-fungal activity compared to standard drugs.
{"title":"Synthesis, Anti-Bacterial and Anti-Fungal Evaluation of Pyrazoline Derivatives","authors":"Ashvin D. Panchal, P. Patel","doi":"10.1155/2012/458035","DOIUrl":"https://doi.org/10.1155/2012/458035","url":null,"abstract":"The Series of N-(5-(Substituted phenyl)-4,5-dihydro-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-amine compounds were prepared by reaction of 4-amino-1,2,4-Triazole with Acetyl Chloride followed by different aromatic aldehydes and cyclization with hydrazine hydrate. The structures of new compounds were confirmed by IR and 1H-NMR spectral data. Anti-bacterial and Anti-fungal activities were evaluated and compared with the standard drugs, some compounds of the series exhibited promising anti-microbial and anti-fungal activity compared to standard drugs.","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"1801-1809"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/458035","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64323526","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}
M. Shabanian, H. Moghanian, M. Hajibeygi, A. Mohamadi
A DFT study is used to calculate structural data of tautomers of maleic hydrazide (MH) in the gas phase and selected solvents such as benzene (non-polar solvent), tetrahydrofuran (polar aprotic solvent) and methanol (protic solvent), dimethyl sulfoxide (polar aprotic solvent) and water (protic solvent) using PCM model. All tautomers are optimized at the B3LYP/6−31
{"title":"Theoretical Investigation of Solvation Effects on the Tautomerism of Maleic Hydrazide","authors":"M. Shabanian, H. Moghanian, M. Hajibeygi, A. Mohamadi","doi":"10.1155/2012/976161","DOIUrl":"https://doi.org/10.1155/2012/976161","url":null,"abstract":"A DFT study is used to calculate structural data of tautomers of maleic hydrazide (MH) in the gas phase and selected solvents such as benzene (non-polar solvent), tetrahydrofuran (polar aprotic solvent) and methanol (protic solvent), dimethyl sulfoxide (polar aprotic solvent) and water (protic solvent) using PCM model. All tautomers are optimized at the B3LYP/6−31","PeriodicalId":11519,"journal":{"name":"E-journal of Chemistry","volume":"9 1","pages":"107-112"},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2012/976161","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"64372540","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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