The theoretical and experimental vibrational studies of thiourea and silver nitrate (2:1) complex
N Sivakumar1, N Kanagathara2, M K Marchewka3
1Crystal Growth Centre, Anna University, Chennai 600025, India; Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai 602 105, India.
Abstract:
The theoretical and experimental vibrational studies for poly thiourea silver nitrate (2:1) complex using DFT method are performed on the basis of experimental data. During the geometry optimization process one equilibrium structure was found. The Mulliken charges, harmonic vibrational frequencies, Infrared and Raman intensities were calculated on the basis of quantum chemical density functional calculations using firefly (PC GAMESS) Version 7.1G. The clear - cut assignments of observed bands are performed on the basis of potential energy distribution (PED) analysis. Highest Occupied Molecular Orbital (HOMO) and the Lowest Occupied Molecular Orbital (LUMO) are obtained and graphically illustrated with minimum energy. The energy difference between HOMO and LUMO is analyzed. The other molecular properties like molecular electrostatic potential, Mulliken charges and thermodynamic properties of the title compound have also been calculated.
Related Concept Videos
Predicting Products: SN1 vs. SN2
With increased substitution on the alkyl halide,...
Formation of Complex Ions
Vibrating Concrete
Theoretical Foundations of Nursing Practice
Theories provide a perspective to assess patients' conditions and organize data and methods. They also assist in analyzing and interpreting information. They represent a...
Theoretical Approaches to Psychological Disorder
Biological approach
The biological approach posits that internal, organic factors are the primary causes of such disorders. This perspective emphasizes brain structure and function, genetic predispositions, and neurotransmitter imbalances. For example, schizophrenia has been associated with both genetic...
Electrophilic Aromatic Substitution: Nitration of Benzene


