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Synopsis
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 (μ), polarizability (α0) and first hyperpolarizability (βtot).
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About the Author
Hamit Alyar was born in Reyhanlı,Turkey in 1971. He received his B.A. from Atatürk University in 1992 and his Ph.D. from Gazi University in 2005. Appointed assistant professor at the Dumlupınar University, he worked there until April 2010. He studied Çankırı Karatekin Univerity after the 2010 and became an Assoc. Prof. Dr. at 2013. He has two kids.
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- PublisherLAP LAMBERT Academic Publishing
- Publication date2017
- ISBN 10 3330345594
- ISBN 13 9783330345591
- BindingPaperback
- LanguageEnglish
- Number of pages52
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Experimental and computational studies of pyrazole derivative compound
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LAP LAMBERT Academic Publishing Jul 2017, 2017
ISBN 10: 3330345594
ISBN 13: 9783330345591
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Taschenbuch. Condition: 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. Seller Inventory # 9783330345591
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Experimental and computational studies of pyrazole derivative compound
Published by
LAP LAMBERT Academic Publishing, 2017
ISBN 10: 3330345594
ISBN 13: 9783330345591
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Taschenbuch. Condition: 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). Seller Inventory # 9783330345591
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Experimental and computational studies of pyrazole derivative compound
Published by
LAP LAMBERT Academic Publishing, 2017
ISBN 10: 3330345594
ISBN 13: 9783330345591
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Paperback. Condition: Brand New. 52 pages. 8.66x5.91x0.12 inches. In Stock. Seller Inventory # 3330345594
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Experimental and computational studies of pyrazole derivative compound
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ISBN 10: 3330345594
ISBN 13: 9783330345591
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Condition: 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 . Seller Inventory # 159121681
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