23,99 €
inkl. MwSt.
Versandfertig in 6-10 Tagen
12 °P sammeln
Andere Kunden interessierten sich auch für
![SPECTROSCOPIC AND ELECTRONIC PROPERTIES OF NEW SULFONAMIDE COMPOUND]( "SPECTROSCOPIC AND ELECTRONIC PROPERTIES OF NEW SULFONAMIDE COMPOUND")
SPECTROSCOPIC AND ELECTRONIC PROPERTIES OF NEW SULFONAMIDE COMPOUND29,99 €![CHARGE TRANSFER COMPLEXES: EXPERIMENTAL AND COMPUTATIONAL STUDIES]( "CHARGE TRANSFER COMPLEXES: EXPERIMENTAL AND COMPUTATIONAL STUDIES")
CHARGE TRANSFER COMPLEXES: EXPERIMENTAL AND COMPUTATIONAL STUDIES39,99 €![Recent Experimental and Computational Advances in Molecular Spectroscopy]( "Recent Experimental and Computational Advances in Molecular Spectroscopy")
Recent Experimental and Computational Advances in Molecular Spectroscopy249,99 €![Computational Study of Organic Conjugated Materials]( "Computational Study of Organic Conjugated Materials")
Computational Study of Organic Conjugated Materials16,99 €![Experimental Studies of the Electrochemical Deposition of Copper]( "Experimental Studies of the Electrochemical Deposition of Copper")
Experimental Studies of the Electrochemical Deposition of Copper40,99 €![Semi-empirical and DFT Studies of the Periodic Parameters]( "Semi-empirical and DFT Studies of the Periodic Parameters")
Semi-empirical and DFT Studies of the Periodic Parameters56,99 €![Development of sugar-free white chocolate and compound chocolate]( "Development of sugar-free white chocolate and compound chocolate")
Development of sugar-free white chocolate and compound chocolate23,99 €
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).