Articles liés à Experimental and computational studies of pyrazole...
- ÉditeurLAP LAMBERT Academic Publishing
- Date d'édition2017
- ISBN 10 3330345594
- ISBN 13 9783330345591
- ReliureBroché
- Langueanglais
- Nombre de pages52
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Experimental and computational studies of pyrazole derivative compound
Edité par
LAP LAMBERT Academic Publishing Jul 2017, 2017
ISBN 10 : 3330345594
ISBN 13 : 9783330345591
Neuf
Taschenbuch
Vendeur : BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Allemagne
Évaluation du vendeur 5 sur 5 étoiles
Taschenbuch. Etat : Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -A new 4-methyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3(2H)-one (4-mcpy), has been synthesized for the first time. The structure of 4-mcpy was investigated using elemental analysis, spectral (IR, 1H /13C- NMR) measurements. In addition, molecular structure of the 4-mcpy was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in triclinic, space group P-1. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in DMSO. The structure of 4-mcpy is optimized using Density Functional Theory (DFT) method. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The theoretical IR frequencies are found to be in good agreement with the experimental IR frequencies. Nonlinear optical (NLO) behaviour of 4-mcpy is also examined by the theoretically predicted values of dipole moment (mi), polarizability ( 0) and first hyperpolarizability (betatot). 52 pp. Englisch. N° de réf. du vendeur 9783330345591
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Experimental and computational studies of pyrazole derivative compound
Edité par
LAP LAMBERT Academic Publishing, 2017
ISBN 10 : 3330345594
ISBN 13 : 9783330345591
Neuf
Taschenbuch
Vendeur : AHA-BUCH GmbH, Einbeck, Allemagne
Évaluation du vendeur 5 sur 5 étoiles
Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - A new 4-methyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3(2H)-one (4-mcpy), has been synthesized for the first time. The structure of 4-mcpy was investigated using elemental analysis, spectral (IR, 1H /13C- NMR) measurements. In addition, molecular structure of the 4-mcpy was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in triclinic, space group P-1. 1H and 13C shielding tensors for crystal structure were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in DMSO. The structure of 4-mcpy is optimized using Density Functional Theory (DFT) method. The vibrational band assignments were performed at B3LYP/6-311++G(d,p) theory level combined with scaled quantum mechanics force field (SQMFF) methodology. The theoretical IR frequencies are found to be in good agreement with the experimental IR frequencies. Nonlinear optical (NLO) behaviour of 4-mcpy is also examined by the theoretically predicted values of dipole moment (mi), polarizability ( 0) and first hyperpolarizability (betatot). N° de réf. du vendeur 9783330345591
Quantité disponible : 1 disponible(s)
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Experimental and computational studies of pyrazole derivative compound
Edité par
LAP LAMBERT Academic Publishing, 2017
ISBN 10 : 3330345594
ISBN 13 : 9783330345591
Neuf
Paperback
Vendeur : Revaluation Books, Exeter, Royaume-Uni
Évaluation du vendeur 5 sur 5 étoiles
Paperback. Etat : Brand New. 52 pages. 8.66x5.91x0.12 inches. In Stock. N° de réf. du vendeur 3330345594
Quantité disponible : 1 disponible(s)
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Experimental and computational studies of pyrazole derivative compound
Edité par
LAP LAMBERT Academic Publishing, 2017
ISBN 10 : 3330345594
ISBN 13 : 9783330345591
Neuf
Couverture souple
Vendeur : moluna, Greven, Allemagne
Évaluation du vendeur 5 sur 5 étoiles
Etat : New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Autor/Autorin: Alyar HamitHamit Alyar was born in Reyhanli,Turkey in 1971. He received his B.A. from Atatuerk University in 1992 and his Ph.D. from Gazi University in 2005. Appointed assistant professor at the Dumlupinar University, he worked there . N° de réf. du vendeur 159121681
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