DFT Based Studies on Bioactive Molecules

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Srivastava, Ambrish Kumar
Otros Autores: Misra, Neeraj
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Singapore : Bentham Science Publishers, 2021.
Temas:
Density functionals.
Biomolecules.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Cover
  • Title
  • Copyright
  • End User License Agreement
  • Contents
  • Foreword
  • Preface
  • The Essence of Density Functional Theory
  • INTRODUCTION
  • The Schrödinger Equation
  • Born-Oppenheimer Approximation
  • Electron Density and Wavefunction
  • THE KOHN-SHAM APPROACH
  • First Theorem
  • Second Theorem
  • Kohn-Sham Energy
  • KS Equations and Solution
  • THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL
  • The Local Density Approximation (LDA)
  • Generalized Gradient Approximation (GGA)
  • Hybrid Functionals
  • THE BASIS SETS
  • PROS AND CONS OF DFT
  • Pros
  • Cons
  • TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT)
  • CONCLUDING REMARKS
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • Applications of DFT on Molecular Systems: How Gaussian Works
  • INTRODUCTION
  • GEOMETRY OPTIMIZATION AND FREQUENCY CALCULATIONS
  • INTRODUCTION TO THE GAUSSIAN
  • THERMODYNAMIC PARAMETERS IN GAUSSIAN
  • POPULATION ANALYSIS IN GAUSSIAN: MOLECULAR ORBITALS AND ELECTRONIC PARAMETERS
  • POPULATION ANALYSIS IN GAUSSIAN: ATOMIC CHARGES AND MULTIPOLE MOMENTS
  • NMR CALCULATIONS IN GAUSSIAN
  • NLO PARAMETERS IN GAUSSIAN
  • NBO ANALYSIS IN GAUSSIAN
  • TDDFT CALCULATION OF UV-VIS-NIR SPECTRUM IN GAUSSIAN
  • CONCLUDING REMARKS
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • DFT Study on Some Synthetic Compounds: (2,6), (2,4) and (3,4) Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl) Acetamides
  • INTRODUCTION
  • MOLECULAR GEOMETRIES
  • MOLECULAR ORBITALS AND ELECTRONIC PROPERTIES
  • NBO ANALYSIS
  • Charge Distribution
  • Coordination Ability
  • SCALING OF NORMAL MODES OF VIBRATION
  • Higher Wavenumber Region (Above 1400 cm-1)
  • Lower Wavenumber Region (Below 1400 cm-1)
  • Which is Better, Scale Factor or Scaling Equation?
  • COMPARISON OF VIBRATIONAL MODES OF 24DTA AND 34DTA
  • Phenyl Ring (R1) Vibrations
  • Thiazol Ring (R2) Vibrations
  • Fragment (-NHCOCH2-) Vibrations
  • CONCLUDING REMARKS
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • DFT Study on an Unnatural Amino Acid: 4-Hydroxyproline
  • INTRODUCTION
  • CIS-4-HYDROXY-L-PROLINE AND TRANS-4-HYDROXY-L-PROLINE
  • Structural Properties
  • Vibrational Properties
  • Spectral Region above 2800 cm-1
  • Spectral Region 1800-1000 cm-1
  • Spectral Region below 1000 cm-1
  • Electronic Properties
  • CIS-4-HYDROXY-D-PROLINE AND ITS DIMER
  • Molecular Geometry and Potential Energy Surface
  • Frontier Orbitals, MESP Surfaces and Charge Distribution
  • Inter-Molecular Interaction and NBO Analyses
  • Vibrational Spectroscopic Analysis
  • Ring Vibrations
  • Groups Vibrations
  • Electronic and Thermodynamic Parameters (Monomer and Dimer)
  • CONCLUDING REMARKS
  • CONSENT FOR PUBLICATION
  • CONFLICT OF INTEREST
  • ACKNOWLEDGEMENTS
  • REFERENCES
  • DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine
  • INTRODUCTION
  • TRICLISINE AND RUFESCINE

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