The anti-cancer Nano drugs Cisplatin, Carboplatin, Nedaplatin, Oxaliplatin, Heptaplatin and Lobaplatin were characterized by 1HNMR, 13CNMR, 31PNMR, Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR), FT-Raman, HR Mass and UV-Vis spectroscopies and also by Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Differential Thermal Analysis-Thermal Gravim Anal...

Enaminones are chemical compounds consisting of an amino group (−N=) linked through a C=C to a C=O group. In this research, four various enaminone structures were theoretically optimized. These enaminone structures have been studied for substituent effect on hydrogen bond, method and basic set effects on the geometrical parameters, vibrational frequencies and etc. Drawing molecular structures a...

Fourier-Transform infrared and Fourier-Transform Raman spectra of 2-methoxy-4nitroaniline(2M4NA) was recorded in the region 4000 – 400 cm and 3500 – 100 cm .Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 2M4NA were carried out by ab initio HF/6-311G(d,p) and DFT (B3LYP/6-311G(d,p) and B3PW91/6-311G(d,p)) levels of theory with complete relaxation ...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

We report the calculation of the UV spectra of more than 40 substituted coumarins and chromones in solution. In particular, two solvent models are compared, the multipolar expansion model (NCM) developed in Nancy and the PCM scheme developed in Pisa and Napoli. All calculations are carried out at the NCM-TDPBE0/6-311G(2d,2p)//NCM-B3LYP/6-311G(2d,2p) and at the PCMTDDFT/6-311+G(2d,2p)//PCM-DFT/6...

The geometries and relative energies of 3t-pentyl-2r,6c-diphenyl/di(thiophen-2-yl)piperidin-4ones (PIPs) and their oxime derivatives (PIPOXIs) have been investigated. The structural and spectroscopic analyses of PIPs and PIPOXIs were made by using B3LYP level with 6-311G(d,p) basis set. The optimized parameters show that the piperidi-4-one ring adopts chair conformation. Observed chemical shift...

The structure of beryllium acetylacetonate, Be(acac)(2), was fully optimized at the B3LYP (using the 6-31G*, 6-311G*, and 6-311++G(3df,2p) basis sets), Hartree-Fock, and the Möller-Plesset (using the 6-31G* basis set) levels. The frequency and intensity of the vibrational bands of Be(acac)(2) and its 1,3,5-(13)C; 2,4-(13)C; 3-(2)H; 3-(2)H-2,4-(18)O derivatives were obtained at the B3LYP level u...

Ab initio calculations have been carried out to investigate nitrogen (k15/k14) and position-specific oxygen (k17/k16O & k18/k16) kinetic isotope effects (KIEs) for the reaction between NO and O3 using CCSD(T)/6-31G(d) and CCSD(T)/6-311G(d) derived frequencies in the complete Bigeleisen equations. Isotopic enrichment factors are calculated to be -6.7‰, -1.3‰, -44.7‰, -14.1‰, and -0.3‰ at 298 K f...

The FT-IR (4000-400 cm) and FTRaman (4000-100 cm) spectra of 2-chloro-4-nitroaniline (2Cl4NA) have been recorded using Bruker IFS 66 V spectrometer. An ab initio HF(HF/6-311G(d,p) and DFT(B3LYP/6-311G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies,IR intensities and Raman activities. The study is extended to the HOMO LUMO analysis ...