Experimental and computational studies of pyrazole derivative compound

ISBN-13: 9783330345591 / Angielski / MiÄ™kka / 2017 / 52 str.

Hamit Alyar; Ümmühan Özmen Özdemir; Saliha Alyar

Opis

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).

O autorze

Hamit Alyar was born in Reyhanl ,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 Dumlup nar University, he worked there until April 2010. He studied Çank r Karatekin Univerity after the 2010 and became an Assoc. Prof. Dr. at 2013. He has two kids.