Application of Quantum Mechanical Calculations and Symmetry in Chemistry; Vibration Frequencies, Corrosion Inhibition and Prodrugs

This book dealt with application of Quantum Mechanical Calculations and Symmetry in Chemistry; Vibration Frequencies, Corrosion Inhibition and Prodrugs. The contributions by the authors include character table of D7h molecule, geometry, electronic properties, modes of vibration frequencies of Mono, Di, Tri, and Tetra rings layer of Zigzag SWCNT. Corrosion inhibition efficiency (% IE), for the surface of carbon steel in salty and acidic media by different concentrations of new organic compounds as corrosion inhibitors was studied using potentiometric polarization measurements. The results were predicted in advance through theoretical calculations using the semiempirical quantum mechanical approximate calculations of the PM3 theory and the basic calculations of the theory of density functions DFT at the computation level (B3LYP) 6-311++G (2d,2p) by the Gaussian-09 program. The book also includes unrestricted (UDFT) and (UPM3) quantum mechanical calculations for studying the reaction path of bonds rupture energies of (O-R) and (C-OAr) in diclofenac derivatives of different substituted organic groups as prodrug carriers. This book contains various materials suitable for students, researchers and academicians.