Experimental and computational studies of pyrazole derivative compound

Hamit Alyar (u. a.)

ISBN 10: 3330345594 / ISBN 13: 9783330345591

Editore: LAP LAMBERT Academic Publishing, 2017

Experimental and computational studies of pyrazole derivative compound | Hamit Alyar (u. a.) | Taschenbuch | 52 S. | Englisch | 2017 | LAP LAMBERT Academic Publishing | EAN 9783330345591 | Verantwortliche Person für die EU: BoD - Books on Demand, In de Tarpen 42, 22848 Norderstedt, info[at]bod[dot]de | Anbieter: preigu. Codice articolo 109579834

Riassunto:

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).

Informazioni sull?autore: 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.

Dati bibliografici

Titolo: Experimental and computational studies of ...
Casa editrice: LAP LAMBERT Academic Publishing
Data di pubblicazione: 2017
Legatura: Taschenbuch
Condizione: Neu