Computational study of frontier orbitals, moments, chemical reactivity and thermodynamic parameters of sildenafil
Analysis of frontier orbitals of sildenafil has been carried using Density Functional Theory. On the basis of HOMO-LUMO energy, values of global chemical reactivity descriptors such as electronegativity, chemical hardness, softness, chemical potential, electrophilicity index have been calculated. Calculated values of dipole moment, polarizability, hyperpolarizability have also been reported for sildenafil along with its thermodynamic parameters.
We argue that in the measured $p_T$ domain of RHIC, collisional rather than the radiative energy loss is the dominant mechanism for jet quenching. Accordingly we calculate nuclear suppression factor for light hadrons by taking only the elastic energy loss in sharp contrast with the previous calculations where only the radiative loss are considered.