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1

Synthesis, Pharmacological and Insect Antifeedant Activities of some 3-(2-naphthyl)-5-(substituted phenyl)-4,5-dihydroisoxazoles

Thirunarayanan G., Sathiyendiran V.

International Letters of Chemistry, Physics and Astronomy

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2015

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Vol. 49

1--14

EN

Totally thirty one 3,5-substituted aryl 4,5-dihydro isoxazole derivatives including 3-(2-naphthyl)-5-(substituted phenyl)-4,5-dihydroisoxazole have been synthesized by fly-ash:H2SO4 catalyzed cyclization of hydroxylamine hydrochloride and aryl chalcones under solvent-free conditions. The yields of the isoxazoles are more than 94%. The synthesized isoxazole were characterized by their physical constants and spectral data. The antimicrobial, antioxidant and insect antifeedant activities of the synthesized isoxazoles have been evaluated using a variety of bacterial and fungal species, DPPH radical scavenging and castor-leaf disc bioassay of 4th instar larvae Achoea Janata L methods.

2

Synthesis, spectral correlations and biological activities of some (E)-[4-(substituted benzylidene amino)phenyl] (phenyl) methanones

Mayavel P., Thirumurthy K., Dineshkumar S., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 20, iss. 2

145--159

EN

A series of Schiff’s bases have been synthesized by fly-ash:p-toluenesulfonic acid (fly-ash:PTS) catalyzed microwave assisted oxidative coupling of arylamines and substituted benzaldehydes under solvent-free condition. The synthesized Schiff’s bases are characterized by their physical constants, analytical and spectroscopic data. The group frequencies of imines such as IR (v, cm–1) and NMR (δ, ppm) spectral data was correlated with Hammett substituent constants, F and R parameters using single and multi-linear regression analysis. The antimicrobial activities of these Schiff’s bases have been studied using Bauer-Kirby method.

3

Structure parameter correlation of some quinoxaline derivatives through IR and 13C NMR spectra

Thirunarayanan G., Muthuvel I., Sathiyendiran V.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 19, iss. 2

198--207

EN

A series of 6-substituted quanoxaline derivatives have been synthesized and examined their purities by literature method. The infrared and 13>/Sup>C NMR spectral data of these quinoxalines were correlated with Hammett substituent constants, F and R parameters using single and multi-regression analysis. From the results of statistical analysis, the effect of substituents on the spectral frequencies has been studied.

4

Spectral QSAR and QPR study of some (E)-4-(((2 hydroxy-6-(substituted phenyl)-1,6 dihydropyrimidin 4-yl)methyl)diazenyl)benzoic acid derivatives

Thirunarayanan G., Sekar K. G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 17, iss. 1

10--20

EN

A series of titled compounds were synthesized and recorded the infrared and NMR spectra. The assigned spectral group frequencies were correlated with Hammett substituent constants, F and R parameter. From the statistical analysis results, the effect of substituents on the spectral group frequencies has been studied.

5

Spectral correlations in some substituted styryl (E)-4-((2-oxopropyl) diazenyl) benzoic acids

Sathiyendiran V., Sekar K. G., Thirunarayanan G., Arulkumaran R., Sundararajan R., Kamalakkannan D., Suresh R., Manikanadan V., Vijayakumar R., Vanangamudi G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 11, iss. 1

33-43

EN

A series of titled compounds were prepared and analyzed their purities by literature method. The infrared and NMR spectral group frequencies of the compounds were assigned and correlated with Hammett substituent constants, F and R constants using single and multi linear regression analysis. From the results of statistical analysis, the effect of substituents on the above spectral frequencies was discussed.

6

Spectral correlation analysis of Hammett substituent constants and biological activities of some (E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-ones

Kalyanasundaram N., Sakthinathan S. P., Suresh R., Kamalakkannan D., Joseph S. J., Vanangamudi G., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 9

23--47

EN

A series of aryl chalcones have been synthesized from 4-phenoxyacetophonone with various substituted benzaldehydes. The purity of all chalcones has been checked using their physical constants and spectral data. These spectral data have been correlated with Hammett substituent constants and F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the above spectral data has been studied. The single parameter correlation with few Hammett constants and F and R parameters gave satisfactory correlation coefficients whereas all multiple correlations gave satisfactory correlation coefficients with Resonance, Field and Swain-Lupton’s parameters. The antimicrobial activities of all chalcones have been studied using Bauer-Kirby method.

7

Spectral correlation analysis and antimicrobial activities of some 2,4-dimethoxy phenyl chalcones

Joseph S. J., Arulkumaran R., Kamalakkannan D., Sakthinathan S. P., Sundararajan R., Suresh R., Vijayakumar S., Ranganathan K., Kalyanasundaram N., Vanangamudi G., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 4

48--65

EN

A series of 2,4-dimethoxy phenyl chalcones have been synthesized by Crossed-Aldol condensation of 2,4-dimethoxy phenyl and various substituted benzaldehydes. The purities of these chalcones have been checked by their physical constants, UV, IR, NMR and MASS spectral data. The spectral data of these chalcones have been correlated with Hammett sigma constants, F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effects of substituents on the spectral group frequencies have been discussed. The anti-microbial activities of these chalcones have been evaluated using Bauer-Kirby method.

8

Solvent-free synthesis and assessment of substituent effects from IR & NMR spectra of some substituted benzylidene-5-ethyl-1,3,4-thiadiazole-2-amines

Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 5

89--98

EN

A series containing ten titled compounds were synthesized by SiO2:H3PO4 catalyzed solvent-free condensation of substituted benzaldehydes and 2-amino-5-ethyl-1,3,4-thiadiazole under microwave irradiation. The yields of prepared amines are more than 90 %. The synthesized amines were characterized by their physical constants and spectroscopic data reported in literature earlier for known compounds. The assigned spectral group frequencies such as infrared νC=N, C-S-C, N-N (cm-1) and NMR chemical shifts (δ, ppm) of CH, C=N have been correlated with Hammett substituent constants, F and R parameters using single and multi-linear regression analysis. From the results of statistical analyses, the effects of substituent on the above spectral data have been discussed.

9

NMR Spectral correlations in some Tröger’s bases

Thirunarayanan G, Suresh M.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 4

1--11

EN

Some Tröger’s bases have been synthesised from substituted anilines and paraformaldehyde in presence of Lewis acid catalyst such as anhydrous AlCl3, through electrophilic substitution reaction. The purities of these Tröger’s bases have been checked by their physical constants and spectroscopic data published earlier in the literature. The NMR chemical shift (δ, ppm) of methylene protons and carbon were assigned. The assigned methylene protons and carbon chemical shifts (δ, ppm) of synthesised Tröger’s bases have been correlated with Hammett substituent constants, F and R parameters using single and multi-regression analyses. From the results of statistical analyses, the effects of substituent on methylene protons and carbon were discussed.

10

IR and NMR spectral studies of some 4-(6-methoxy-2-naphthyl)-5,6-dihydro-6-(substituted phenyl)-4H-1,3-oxazine-2-amines: Assessment of substituent effects

Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 4

109--116

EN

A series containing thirteen title compounds were synthesized and recorded IR and NMR spectra. The infrared νNH, C=N(cm-1)stretches, 1H NMR δNH, 13C NMR δC=N(ppm) chemical shifts of synthesized oxazine amines were assigned and correlated with Hammett substituent constants, F and R parameters. From the results of statistical analyses, the effect of substituents on the above spectral frequencies can be discussed.

11

IR and 1H NMR spectral studies of some 2-Amino-4-isopropyl-6-methoxy-N-phenylpyrimidine-5-carboxamides: Assessment of substituent effects

Arulkumaran R., Sundararajan R., Manikandan V., Sathiyendiran V., Pazhamalai S., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 19, iss. 1

15--25

EN

A series of 2-Amino-4-isopropyl-6-methoxy-N-phenylpyrimidine-5-carboxamide compounds have been synthesized from various substituted dithioacetal and guanidine. The purities of these compounds were checked by their physical constants, UV, IR, NMR and MASS spectral data. The IR and 1HNMR spectral data of these compounds have been correlated with Hammett sigma constants, F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effects of substituents on the spectral group frequencies have been discussed.

12

Infrared and ¹³C NMR spectral studies of some aryl hydrazides: Assessment of substituent effects

Thirunarayanan G., Sekar G. K., Lakshmi Narayanan R.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 13, iss. 1

88-94

EN

A series of some aryl hydrazides have been synthesized. These hydrazides purities were analyzed by physical constants and spectral data. The assigned spectral group frequencies were correlated with Hammett substituent constants and Swain-Lupton parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the spectral group frequencies has been discussed.

13

Hammett spectral correlations in benzofuranyl flavonols

Thirunarayanan G., Sekar K. G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 6

39--47

EN

A series containing eleven benzofuranyl flavonols have been prepared by cyclization of 3-hydroxybenzofuranyl chalcones with 30 % hydrogen peroxide in the presence of sodium bicarbonate. The synthesized flavonols were characterized by their physical constants, analytical and spectroscopic data. The infrared spectral νOH, CO stretches(cm-1), NMR chemical shifts of OH, CO(δ, ppm) of these flavonols were assigned and correlated with Hammett substituent constants, F and R parameters using single and multi linear regression analysis. From the results of statistical analyses, the effects of substituents on the above group frequencies were discussed.

14

Assessment of substituent effects and antimicrobial activities of some 2ʹ,5ʹ-dimethyl phenyl chalcones

Joseph S. J., Kamalakkannan D., Arulkumaran R., Sakthinathan S. P., Suresh R., Sundararajan R., Vijayakumar S., Ranganathan K., Vanangamudi G., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2014

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Vol. 5

99-123

EN

Some 2ʹ,5ʹ-dimethyl phenyl chalcones have been synthesized by Crossed-Aldol condensation between 2,5-dimethyl acetophenone and various substituted benzaldehydes using catalytic amount of sodium hydroxide and ethanol. The yields of the chalcones are more than 93 %. The purities of these chalcones have been checked by their physical constants, UV, IR, NMR and MASS spectral data. The spectral data of these chalcones have been correlated with Hammett sigma constants, F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effects of substituents on the spectral group frequencies have been discussed. The anti-microbial activities of these chalcones have been evaluated using Bauer-Kirby method.

15

Synthesis, spectral correlations and antimicrobial activities of some 2-hydroxyphenyl-styrylketone

Sathiyamoorthi K., Mala V., Suresh R., Sakthinathan S.P., Kamalakkannan D., Ranganathan K., Arulkumaran R., Sundararajan R., Vijayakumar S., Vanangamudi G., Thirunarayanan G.

International Letters of Chemistry, Physics and Astronomy

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2013

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Vol. 7, iss. 2

102--119

EN

Some 2’-hydroxyphenylchalcones have been synthesized under microwave irradiation by Claisen-Schmidt condensation between substituted 2-hydroxyacetophenone and substituted benzaldehydes using catalytic amount of SiO2-H3PO4. These chalcones were established by their physical constants and spectroscopic data published earlier. The UV, IR, 1H NMR and 13C NMR spectral data of these chalcone have correlated with Hammett substituent constants, F and R parameters. All the compounds have been subjected to screened for antimicrobial activity.

16

Synthesis and spectral correlation study of some 3-(3,4-dichlorophenyl)-5-(substituted phenyl)-4,5-dihydro-1H-pyrazole-1-yl-ethanones

Thirunarayanan G., Ravi K.

International Letters of Chemistry, Physics and Astronomy

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2013

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Vol. 14

44--57

EN

Some N-acetyl pyrazoles including 3-(3,4-dichlorophenyl)-5-(substituted phenyl)-4,5-dihydro-1H-pyrazole-1-yl-ethanones have been synthesised by solvent free cyclization cum acetylation of chalcones including substituted styryl 3,4-dichlorophenyl ketones using hydrazine hydrate and acetic anhydride in presence of catalytic amount of fly-ash: H2SO4 catalyst. The yield of these N-acetyl pyrazole derivatives are more than 75 %. The synthesised N-acetyl pyrazoline derivatives were characterized by their physical constants and spectral data. The infrared spectral νC=N and C=O (cm-1) frequencies, NMR chemical shifts (δ, ppm) of Ha, Hb, Hc, CH3 protons, C=N, C=O and CH3 carbons of 1-(3-(3,4-dichlorophenyl)-5-(substitutedphenyl)-4,5-dihydro-1H-pyrazole-1-yl) ethanones have been assigned and correlated with Hammett substituent constants and Swain-Lupton’s parameters using single and multi-regression analysis. From the results of statistical analyses the effect of substituents on the above group frequencies and chemical shifts of the acetylated pyrazoles were discussed.

17

Spectral correlations and antimicrobial activities of some 1-pyrenyl chalcones

Arulkumaran R., Vijayakumar S., Sundararajan R., Sakthinathan S.P., Kamalakkannan D., Suresh R., Ranganathan K., Rajakumar P.R.

International Letters of Chemistry, Physics and Astronomy

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2013

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Vol. 5

21-38

EN

A series of 1-pyrenyl chalcones have been synthesized by Crossed-Aldol condensation of 1-acetylpyrene and substituted benzaldehydes. The purities of these chalcones have been checked by their physical constants, UV, IR, NMR and MASS spectral data. The spectral data of these chalcones have been correlated with Hammett sigma constants, F and R parameters using single and multi-linear regression analysis. From the results of statistical analysis, the effect of substituents on the spectral group frequencies have been discussed. The anti-microbial activities of these chalcones have been evaluated using Bauer-Kirby method.

18

Wodorozcieńczalne kationomery poliuretanowe syntezowane z 4,4'-diizocyjanianu difenylometanu lub diizocyjanianu izoforonu, poliestrów i N-metylo- lub N-butylodietanoloaminy — analiza struktury i wybranych właściwości otrzymywanych powłok

Król P., Król B.

Polimery

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2012

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T. 57, nr 11-12

799-811

PL

Poliuretanowe kationomery syntezowano w reakcji MDI, IPDI, poliestrów i trzeciorzędowych amin alifatycznych, które po wbudowaniu do prepolimeru w reakcji z kwasem mrówkowym lub bromkiem butylu tworzyły kationy alkiloamoniowe. Otrzymane prepolimery izocyjanianowe przedłużano w środowisku wodnym przy użyciu 1,6-heksametylenodiaminy, uzyskując trwałe dyspersje wodne. Metodą spektroskopii 1H NMR potwierdzono struktury chemiczne syntezowanych kationomerów i podjęto próby ilościowej oceny polarności otrzymanych z nich powłok, na podstawie specjalnie w tym celu obliczanego parametru kdośw. Wykorzystując modele van Ossa-Gooda i Owensa-Wendta oraz pomiary kątów zwilżania powierzchni kationomerów poliuretanowych za pomocą cieczy wzorcowych o różnej polarności, wyznaczono swobodną energię powierzchniową (SEP) wytwarzanych powłok. Dyskutowano wpływ struktury chemicznej oraz polarności kationomerów poliuretanowych na wartości SEP i jej składowe: polarną, dyspersyjną i kwasowo-zasadową. Stwierdzono, że istotną rolę odgrywa w tym przypadku zarówno rodzaj diizocyjanianu, poliestru, jak i jego ciężar cząsteczkowy oraz struktura segmentu jonowego. Powłoki o małej hydrofilowości (SEP ok. 38 mJ/m2) wytwarzano z kationomerów syntezowanych z MDI i poli(etylenoadypiniano)diolu 1000, zawierających ugrupowania jonowe otrzymane w wyniku wbudowania do łańcuchów poliuretanowych N-butylodietanoloaminy wraz z bromkiem butylu.

EN

Polyurethane cationomers were synthesized in the reaction of MDI, IPDI, polyesters and tertiary aliphatic amines, which were incorporated into the prepolymer and converted to alkylammonium cations by reacting with formic acid or butyl bromide. The obtained isocyanate prepolymers were extended in aqueous medium using 1,6-hexamethylenediamine resulting in the formation of stable aqueous dispersions. Chemical structures of the synthesized cationomers were confirmed by 1H NMR spectroscopy. Attempts were made to quantitatively evaluate the polarity of coatings made from them using specially calculated for that purpose kcalc. parameter. The surface free energy (SFE) of the obtained coatings was determined using van Oss — Good and Owens — Wendt models as well as contact angle measurements of cationomer surfaces by means of standard liquids with various polarity. The effect of chemical structure and polarity of polyurethane cationomers on SFE as well as on its polar and acid-base components was discussed. It was concluded that these parameters are highly influenced by both diisocyanate and polyester type as well as molecular weight and ionic segment structure. Coatings with low hydrophobicity (SFE about 38 mJ/m2) were prepared from the cationomers made from MDI and poly(ethylene adipate) diol 1000, containing ionic groups obtained by incorporation of N-butyldiethanolamine together with butyl bromide into the polyurethane chains.

19

Hydrogen Bonds and Electrostatic Interactions in N-(Ethoxycarbonylmethyl)-quinuclidinium Chloride Dihydrate

Dega-Szafran Z., Katrusiak A., Szafran M.

Polish Journal of Chemistry

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2009

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Vol. 83, nr 5

723-735

EN

N-(Ethoxycarbonylmethyl)-quinuclidinium chloride crystallizes as dihydrate, QNBEźClź2H2O. The crystals are monoclinic, space group C2/c. Water molecules interact with the chloride an ions and form a cyclic oligomer, through the O–HźźźCl and O–HźźźO hydrogen bonds. The chloride an ions and water molecules addition ally interact electrostically with the positively charged nitrogen atom of the quinuclidinium moiety. The optimized structure of QNBEźClź2H2O by the B3LYP/6-31G(d,p) level of the ory reproduces well the molecular aggregation observed in the crystal. The FTIR spectrum of the solid compound is consistent with the X-ray structure.

20

1H and 13C Nuclear Magnetic Shielding in Gaseous and Liquid Propene

Kubiszewski M., Makulski W.

Polish Journal of Chemistry

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2008

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Vol. 82, nr 7

1457-1457

EN

Propylene, C3H6, was studied by high resolution NMR spectroscopy in liquid and gaseous state at 300 K. Extrapolation of gas-phase 1H and 13C chemical shifts to the ero-den sity limit permit ted the determinations of absolute nuclear magnetic shielding in the isolated propylene molecule. These new experimental results were used in a reliable verification of ab in itio calculations of proton and carbon nuclear magnetic shielding. The analogous pure liquid propylene spectra were also measured. The second virial coefficients and gas-to-liquid shifts were discussed in the context of intermolecular inter actions in gas and association in liquid phase.