This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program.
Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane.
Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane.
Key Features:
- basic introduction of density functional theory
- practical introduction to Gaussian program
- interpretation of input and output files
- explanation of calculated parameters
- examples of several bioactive molecules (syenthetic and natural)
- correlation between theory and experiments
- exploration of the hydrogen bonds
- appendix covering Gaussian outputs for methane
- beginner friendly text
- references at the end of each chapter DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models.
Table of Contents
Chapter 1 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
Chapter 2 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
Chapter 3 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
Chapter 4 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
Chapter 5 Dft Study on Some Natural Products: Triclisine, Rufescine,
- And Imerubrine
- Introduction
- Triclisine and Rufescine
- Molecular Structures
- Infrared Spectroscopic Analysis
- Wavenumber Range Above 1500 Cm-1
- Wavenumber Range Below 1500 Cm-1
- Homo, Lumo and Mesp Surfaces
- Electronic and Thermodynamic Parameters
- Imerubrine
- Molecular Structure
- Vibrational Spectroscopic Analysis
- C-H Vibrations
- C-C Vibrations
- C-N Vibrations
- C-O and C=O Vibrations
- Nmr Spectroscopic Analysis
- Chemical Reactivity
- Homo, Lumo, and Mesp Analyses
- Reactivity Descriptors
- Concluding Remarks
- Consent for Publication
- Conflict of Interest
- Acknowledgements
- References
Chapter 6 a Comprehensive Dft Study on a Thione Compound and Its
- Tautomer
- Introduction
- Methods
- Experimental
- Computational
- Results and Discussion
- Synthesis and Thermodynamics
- Infrared Spectroscopic Analysis
- Ring Vibrations
- Group Vibrations
- Uv-Visible Spectroscopic Analysis
- Nmr Spectroscopic Analysis
- Mesp and Electronic Parameters
- Conclusions and Remarks
- Consent for Publication
- Conflict of Interest
- Acknowledgements
- References
Chapter 7 Inter- and Intra-Molecular Interactions by Quantum
- Theory of Atoms in Molecule
- Introduction
- Quantum Theory of Atoms in Molecule (Qtaim)
- Existence of H-Bond
- Characterization of H-Bond
- Strength of H-Bond
- The Aimall Program
- Intra-Molecular Interactions
- Synthetic Compounds
- Natural Products
- Inter-Molecular Interactions
- Dft Versus Qtaim
- Inter-Molecular Interactions in Chdp Dimer
- Concluding Remarks
- Consent for Publication
- Conflict of Interest
- Acknowledgements
- References
- Appendix
Author
- Ambrish Kumar Srivastava
- Neeraj Misra
