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Author Sachdeva, Ritika ♦ Kaur, Prabhjot ♦ Singh, V. P. ♦ Saini, G. S. S.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ COMPUTERIZED SIMULATION ♦ DENSITY ♦ DENSITY FUNCTIONAL METHOD ♦ DIPOLE MOMENTS ♦ DIPOLES ♦ ELECTRONEGATIVITY ♦ HARDNESS ♦ INDEXES ♦ POLARIZABILITY ♦ REACTIVITY ♦ THERMODYNAMIC PROPERTIES
Abstract 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.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-06
Publisher Place United States
Volume Number 1728
Issue Number 1


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