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Conceptual Density Functional Theory and Its Application in the Chemical Domain [Kõva köide]

Edited by (Techno Global Balurghat (TBG), India), Edited by
  • Formaat: Hardback, 422 pages, kõrgus x laius: 229x152 mm, kaal: 952 g, 37 Tables, black and white; 23 Illustrations, color; 23 Illustrations, black and white
  • Ilmumisaeg: 03-Jul-2018
  • Kirjastus: Apple Academic Press Inc.
  • ISBN-10: 177188665X
  • ISBN-13: 9781771886659
Teised raamatud teemal:
Conceptual Density Functional Theory and Its Application in the Chemical DomainSuurem pilt
  • Formaat: Hardback, 422 pages, kõrgus x laius: 229x152 mm, kaal: 952 g, 37 Tables, black and white; 23 Illustrations, color; 23 Illustrations, black and white
  • Ilmumisaeg: 03-Jul-2018
  • Kirjastus: Apple Academic Press Inc.
  • ISBN-10: 177188665X
  • ISBN-13: 9781771886659
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9781771886659.html
Märksõnad:

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained.

In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology.

Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

About the Editors vii
List of Contributors ix
List of Abbreviations xi
Preface xv
1 The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness 1(14)
Nazmul Islam
Abstract
1(1)
1.1 Introduction
2(1)
1.2 Theoretical Background of Conceptual Density Functional Theory
2(4)
1.3 CDFT Descriptors and Their Uses
6(2)
1.4 Computation of the Equalized Molecular Descriptors
8(4)
1.5 Conclusion
12(1)
Keywords
12(1)
References
13(2)
2 Density Functional Theory for Chemical Reactivity 15(30)
Ramon Alain Miranda-Quintana
Abstract
15(1)
2.1 Introduction
16(2)
2.2 Density Functional Theory
18(7)
2.3 Open Systems and Density Matrices
25(6)
2.4 Conceptual Density Functional Theory
31(9)
2.5 Concluding Remarks
40(1)
Acknowledgments
41(1)
Keywords
41(1)
References
41(4)
3 Computing the Unconstrained Local Hardness 45(16)
Rogelio Cuevas-Saavedra
Nataly Rabi
Paul W. Ayers
Abstract
45(1)
3.1 Motivation
46(1)
3.2 Computational Approach to the Unconstrained Local Hardness
47(3)
3.3 Numerical Results
50(4)
3.4 Summary
54(1)
Acknowledgment
55(1)
Keywords
55(1)
References
56(5)
4 Grand-Canonical Interpolation Models 61(28)
Ramon Alain Miranda-Quintana
Paul W. Ayers
Abstract
62(1)
4.1 Introduction
62(2)
4.2 Interpolation and Grand Canonical Ensemble Models: The Irrelevancy of Degeneracy
64(3)
4.3 The Linear Model for E vs. N
67(4)
4.4 Nonlinear E vs. N Models: Parabolic and Exponential Interpolation
71(2)
4.5 Parabolic Model
73(3)
4.6 Exponential Model
76(4)
4.7 Differentiable Grand Canonical Interpolation Models
80(3)
4.8 Conclusions
83(1)
Acknowledgments
83(1)
Keywords
83(1)
References
84(5)
5 Chemical Equalization Principles and Their New Applications 89(56)
Savas Kaya
Cemal Kaya
Ime Bassey Obot
Abstract
90(1)
5.1 Introduction
90(1)
5.2 Chemical Reactivity Indices in Conceptual Density Functional Theory
91(4)
5.3 Electronegativity Equalization Principle
95(12)
5.4 Chemical Hardness Equalization Principle
107(27)
5.5 Electrophilicity Equalization Principle and Nucleophilicity Equalization Principle
134(5)
5.6 Conclusion
139(1)
Acknowledgment
140(1)
Keywords
140(1)
References
140(5)
6 Inhibition of Metallic Corrosion by N, O, S Donor Schiff Base Molecules 145(50)
Sourav Kr. Saha
Priyabrata Banerjee
Abstract
146(1)
6.1 Introduction
147(1)
6.2 Materials Used in Industry
148(1)
6.3 Why Do We Need Inhibitors?
149(6)
6.4 Effectiveness of Corrosion Inhibitors
155(14)
6.5 Schiff Bases Used as Corrosion Inhibitors
169(16)
6.6 Conclusion
185(1)
Acknowledgment
186(1)
Keywords
186(1)
References
186(9)
7 Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies 195(22)
Ime Bassey Obot
Savas Kaya
Cemal Kaya
Abstract
7.1 Introduction
196(1)
7.2 Corrosion Mechanisms of Steel
197(3)
7.3 Corrosion Inhibitors
200(2)
7.4 Brief Theory of Density Functional Theory (DFT)
202(2)
7.5 Conceptual DFT Parameters Related to Corrosion Inhibition
204(5)
7.6 An Illustrative Example of the Application of Conceptual DFT to Corrosion Inhibition Studies
209(4)
7.7 Conclusions
213(1)
Acknowledgments
213(1)
Keywords
214(1)
References
214(3)
8 Phase Description of Reactive Systems 217(34)
Roman F. Nalewajski
Abstract
217(1)
8.1 Introduction
218(3)
8.2 Density and Current Attributes of Quantum States
221(3)
8.3 Resultant Information Measures and Phase-Equilibria
224(6)
8.4 Reaction Stages in Acid-Base Systems
230(6)
8.5 Charge Transfer Derivatives of Electronic Descriptors
236(4)
8.6 Populational Derivatives of Entropy/Information Measures
240(6)
8.7 Conclusion
246(1)
Keywords
247(1)
References
247(4)
9 Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects 251(14)
Ahmed A. K. Mohammed
Steven K. Burger
and Paul W. Ayers
Abstract
251(1)
9.1 Introduction
252(1)
9.2 Computational Details
253(2)
9.3 Results
255(2)
9.4 Discussion
257(1)
9.5 Conclusions
258(1)
Keywords
259(1)
References
260(5)
10 A Statistical Perspective on Molecular Similarity 265(12)
Farnaz Heidar-Zadeh
Paul W. Ayers
Ramon Carbo-Dorca
10.1 Introduction
266(2)
10.2 Relationship between Molecular Similarity and Gaussian Processes (Kriging)
268(4)
10.3 Summary
272(1)
Acknowledgments
272(1)
Keywords
273(1)
References
273(4)
11 Modeling Chemical Reactions with Computers 277(20)
Yuli Liu
Paul W. Ayers
11.1 Introduction
277(2)
11.2 The Potential Energy Surface and the Born-Oppenheimer Approximation
279(1)
11.3 Minimum Energy Path
280(5)
11.4 Molecular Mechanics (MM)
285(4)
11.5 Free Energy Calculation
289(4)
11.6 Summary
293(1)
Acknowledgments
294(1)
Keywords
294(1)
References
295(2)
12 Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory 297(28)
Zaki S. Safi
Walaa Fares
12.1 Introduction
297(3)
12.2 Computational Details
300(4)
12.3 Results and Discussion
304(14)
12.4 Conclusion
318(1)
Acknowledgments
319(1)
Keywords
320(1)
References
320(5)
13 Tautomerism and Density Functional Theory 325(18)
Zaki S. Safi
Abstract
325(1)
13.1 Introduction
325(2)
13.2 Computational Details
327(1)
13.3 Results and Discussion
328(10)
13.4 Conclusion
338(1)
Keywords
339(1)
References
340(3)
14 Ionization Energies of Atoms of 103 Elements of the Periodic Table Using Semiemprical and DFT Methods 343(18)
Nazmul Islam
Savas Kaya
Dulal C. Ghosh
Abstract
344(1)
14.1 Introduction
344(4)
14.2 Method of Computation
348(7)
14.3 Results and Discussion
355(2)
14.4 Conclusion
357(1)
Keywords
358(1)
References
358(3)
15 Molecular Similarity from Manifold Learning on D2-Property Images 361(30)
Farnaz Heidar-Zadeh
Paul W. Ayers
15.1 Motivation
361(2)
15.2 Property Enhanced Intramolecular Distances (PEIDs)
363(2)
15.3 PEID Images
365(2)
15.4 Manifold Learning of Molecular Images
367(9)
15.5 Summary
376(1)
Acknowledgments
377(1)
Keywords
377(1)
References
378(13)
Index 391
Nazmul Islam, PhD, is now working as an assistant professor in the Department of Basic Sciences and Humanities at Techno Global-Balurghat (now Techno India-Balurghat), Balurghat, D. Dinajpur, India. He has published more than 60 research papers in several prestigious peer-reviewed journals and has written many book chapters and research books. In addition, he is the editor-in-chief of The SciTech, Journal of Science and Technology, The SciTech, International Journal of Engineering Sciences, and the Signpost Open Access Journal of Theoretical Sciences. He also serves as a member on the editorial boards of several journals. Dr. Islams research interests are in theoretical chemistry, particularly quantum chemistry, conceptual density functional theory (CDFT), periodicity, SAR, QSAR/QSPR study, drug design, HMO theory, biological function of chemical compounds, quantum biology, nanochemistry, and more.

Sava Kaya, PhD, is a lecturer at the Imranl Vocational School, Cumhuriyet University. His research is mainly focused on Density Functional Theory, theoretical chemistry, physical inorganic chemistry. He has authored many theoretical papers related to quantum chemical parameters, corrosion science, and chemical equalization principles. He completed his MSc degree in the field of theoretical inorganic chemistry in Cumhuriyet University Science Institute and then went on to pursue his PhD education under the guidance of Professor Dr. Cemal Kaya.