DFT based studies on bioactive molecules / Ambrish Kumar Srivastava & Neeraj Misra.

Format:

Book

Author/Creator:

Srivastava, Ambrish Kumar, author.

Misra, Neeraj, author.

Language:

English

Subjects (All):

Density functionals.

Biomolecules.

Physical Description:

1 online resource (216 pages)

Edition:

1st ed.

Place of Publication:

Sharjah, U.A.E. : Bentham Science Publishers Ltd., [2021]

Summary:

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. 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.

Contents:

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

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

DFT Study on Some Synthetic Compounds: (2,6), (2,4) and (3,4) Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl) Acetamides

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

DFT Study on an Unnatural Amino Acid: 4-Hydroxyproline

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)

DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine

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

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

A Comprehensive DFT Study on a Thione Compound and its Tautomer

METHODS

Experimental

Computational

RESULTS AND DISCUSSION

Synthesis and Thermodynamics

Infrared Spectroscopic Analysis.

Ring Vibrations

Group Vibrations

UV-Visible Spectroscopic Analysis

MESP and Electronic Parameters

CONCLUSIONS AND REMARKS

Inter- and Intra-Molecular Interactions by Quantum Theory of Atoms in Molecule

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

Appendix

Subject Index.

Notes:

Includes bibliographical references.

Description based on publisher supplied metadata and other sources.

Description based on print version record.

ISBN:

9789814998369

9814998362

OCLC:

1273979403