Normal co-ordinate analysis, molecular structural, non-linear optical, second order perturbation studies of Tizanidine by density functional theory.
The spectroscopic techniques and semi-empirical molecular calculations have been utilized to analyze the drug Tizanidine (5CDIBTA). The solid phase Fourier Transform Infrared (FTIR) and Fourier Transform Raman (FTR) spectral analysis of 5CDIBTA is carried out along with density functional theory (DFT) calculations (B3LYP) with the 6-311++G(d,p) basis set. Detailed interpretation of the vibrational spectra of the compound has been made on the basis of the calculated potential energy distribution (PED). The individual atomic charges by NPA using B3LYP method is studied. A study on the Mulliken atomic charges, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (α) values of the investigated molecule were also computed.
['Sheela|N R|NR|', 'Muthu|S|S|', 'Sampathkrishnan|S|S|', 'Al-Saadi|Abdulaziz A|AA|']
D003000:Clonidine D004583:Electrons D008958:Models, Molecular D008968:Molecular Conformation D017711:Nonlinear Dynamics D055620:Optical Phenomena D011789:Quantum Theory D017550:Spectroscopy, Fourier Transform Infrared D013059:Spectrum Analysis, Raman D055672:Static Electricity D013816:Thermodynamics D014732:Vibration
FTIR DFT MEP FT-Raman NBO