Combined experimental and theoretical studies on molecular and vibrational structure of 2-nitrobenzaldehyde and 4-nitrobenzaldehydes are reported. The Fourier transform infrared and Fourier transform Raman spectra of 2NB and 4NB has been recorded in the solid phase. The optimized geometry has been calculated by HF and B3LYP methods with 6-311++G(d,p) basis set. The harmonic vibrational frequenc...

Raman and FTIR spectra of naphthalene and its cation have been systematically analyzed using ab-initio and density functional theory calculations. The optimized geometries, harmonic vibrational wave numbers and intensity of vibrational bands of naphthalene and its cation were calculated invoking different basis sets up to HF/6-311++G** and B3LYP/6311++G** level. Vibrational assignments have bee...

The rate constants of the H-abstraction reactions from cyclopropane by H, O (3P), Cl (P3/2), and OH radicals have been calculated over the temperature range of 250−2500 K using two different levels of theory. Calculations of optimized geometrical parameters and vibrational frequencies are performed using the MP2 method combined with the cc-pVTZ basis set and the 6–311++G(d,p) basis set. Single-...

In this study, the Schiff base 4-(((1H-imidazol-2-yl)methylene)amino)phenol (3) has been synthesized and structure of compound was characterized by elemental analysis, FTIR, 1H NMR, 13C NMR UV-Vis spectroscopic techniques. Correlation theoretical experimental spectroscopy data examined. The acidity constant calculated using PM6 method in MOPAC2012 program at gas liquid phases 25 °C. Basically c...

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...

Phenylalanine (Phe) is one of the amino acids that cannot be produced in body and must ingested through diet. Tyrosine (Tyr) also a non-essential acid can by Phe hydroxylation liver when dietary intake Tyr low. Structure analysis very important to know correct synthesis reactivity molecule. In this study, characterization molecules were investigated using quantum chemical calculations. The mole...