Computational study of frontier orbitals, moments, chemical reactivity and thermodynamic parameters of sildenafil

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946347· OSTI ID:22606416

Sachdeva, Ritika; Kaur, Prabhjot; Singh, V. P.; Saini, G. S. S. ^[1]

---

1. Dept. of Physics, Panjab University, Chandigarh-160014 (India)

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.

• OSTI ID: 22606416
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
DENSITY
DENSITY FUNCTIONAL METHOD
DIPOLE MOMENTS
DIPOLES
ELECTRONEGATIVITY
HARDNESS
INDEXES
POLARIZABILITY
REACTIVITY
THERMODYNAMIC PROPERTIES