New mixed ligand complexes have been prepared by the reaction of Quinoline2-Carboxylic Acid (HL1) and 4,4 -dimethyl,2,2-Bipyridyl (L2) with Co(II),Ni(II) Cu(II), Zn(II), Pd(II) and Au(III) ions. The newly prepared complexes were isolated and characterized by (FT-IR) and (UVVis) spectroscopy, elemental analysis, flame atomic absorption technique, thermo gravimetric analysis, in addition to magne...

The geometries of IO, HCIO, ICH2O, CH3IO, CH3OI, CH2IOH, and ICH2OH have been obtained at the HF and MP2(FU)/6-31G(d) levels of ab initio theory, and the HF/6-31G(d) frequencies are compared with experimental assignments where these are available. The Gaussian-2 method was used to provide thermochemical data for use in atmospheric and combustion modeling. Transition states that connect these sp...

The effects of systemic hypoxia with different levels of CO2 on R-R interval (RRI) and systolic blood pressure (SBP) variabilities were investigated in conscious rats. Wistar rats chronically instrumented for the measurement of blood pressure, electrocardiogram, and renal sympathetic nerve activity (RSNA) were exposed to hypocapnic (Hypo), isocapnic (Iso), and hypercapnic (Hyper) hypoxia. On an...

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans ...

We applied an improved long-range correction scheme including a short-range Gaussian attenuation (LCgau) to the Becke97 (B97) exchange correlation functional. In the optimization of LCgau-B97 functional, the linear parameters are determined by least squares fitting. Optimizing μ parameter (0.2) that controls long-range portion of Hartree-Fock (HF) exchange to excitation energies of large molecu...

The internal strain in cyclic amides are explained as a factor of resonance that are effected on the bond length C-N  and are a major factor of rates of hydrolysis. The cyclic amides in this study are optimized by Gaussian program and the bond length of C-N in the rings are studied by HF/6-31G*.  

The internal strain in cyclic amides are explained as a factor of resonance that are effected on the bond length C-N and are a major factor of rates of hydrolysis. The cyclic amides in this study are optimized by Gaussian program and the bond length of C-N in the rings are studied by HF/6-31G*.

Correction for 'Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges' by Jorge Ignacio Martínez-Araya et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c5cp03822g.