Tutorial
A retired quantum chemist explains the foundation of organic chemistry.
The questions and answers, ranging from atomic structure to organic chemical reactions, are systematically organized, allowing learners to build a solid foundation in organic chemistry. This material is highly recommended for those who have already mastered organic chemistry as well.
Part 1 Atoms and Atomic Orbitals
Atomic nucleus, Uncertainty principle
Atomic orbitals and electron configuration
Part 2 Chemical Bonds
In progress
Part 3 Reactions in Organic Chemistry
In progress
Part 4 Compounds
In progress
Fundamentals of quantum chemistry for organic chemistry
This is quantum theory, which is necessary to understand organic chemical
phenomena from their fundamental concepts. For those who consider themselves
to have a thorough understanding of chemistry, the content may be somewhat
provocative. In order to clarify the position of chemistry within the natural
sciences, the discussion begins with elementary particles. It answers questions
such as why elementary particle physics is not related to chemistry.
In progress
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Solutions
This section explains the conclusions obtained by quantum chemical studies
in the organic chemical phenomena.
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Refutation of the claim that the π electrons of benzene are in an unstable
state
Abusolutely, the π electrons of benzene are in a stable state. We will
explain the logical error that led to the claim in the title!
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The problem of the difference between the kinetic energy of an electron in the constrained box obtained from the uncertainty relationship and that derived from the Schrodinger equation =>It's a grate mystery!
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Benzene Is Stable while Cyclobutadiene Is Unstable. Why?--An elucidation for organic chemists.
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Why Does Resonance Take Place => An answer from the uncertainty relation.
Contents
When an electron is shut up in a narrowspace, the electron has big energy;
Concerning the relationship between kinetic energy and the uncertainty
relation; Motion of electron is that of wave packet; Reality of the uncertainty
relation
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What does the Hückel method calculate? => It calculates the relative kinetic energy of π electrons
Contents
Brief theory of the molecular orbital method; Huckel molecular orbital
method; Approximations in the HMO method; Schrodinger eqaution of free
electron and Huckel molecular orbital method
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The origin of aromaticity => In cyclic conjugated unsaturated systems, the π-electrons in the lowest π orbital have zero kinetic energy without exception. This causes aromaticity!
Contents
Fundamental Problem of Aromatic Property, Problems Which Should be Solved,
The Concept of "Stability" in Chemistry Has Two Meanings, Standard
of Stability, What Does HMO Calculate?, Kinetic Energy of the Lowest-Level
Electrons in Annular Movement is in the State of 0, General Consideration:
Meaning of Degeneration and Non-Degeneration, The Reason Why the Degenerated
Orbitals in Annular Systems Resolve in Linear Systems, Concerning the Infinite
Linearly Conjugated Systems, Electron Configurations, What is Aromaticity
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Propositions
Although quantum chemistry makes sense as a means to essentially understand
phenomena in chemistry, it is hard to say that the molecular orbital theory
is rationally applied. Here I would like to point out inadiquate usages
of the theory and to offer propositons of improvement.
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Is Theoretical Justification given to the Electronic Structure of the Molecule
Obtained by the Molecular Orbital Method?
The molecular indices based on c’s (coeficients of basis functions) have
no meaning!
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The Method of Solving Constrained Schrödinger Equation
Solving the constrained Schrödinger equation is a strong method that has
no theoretical defects. According to one’s idea, the method can apply to
the analyses of a wide variety of chemical phenomena.
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With What Does It Mean the Organic Chemical Phenomena Are Solved?
The typical theory of organic chemistry is the arrow electron theory. However, no problems are solved in explanation of this kind. At this proposal, since organic chemistry was also one of the natural phenomena, what should be explained from the natural basic principle was pointed out, and the concrete methods of anaslyses of chemical phenomena using molecular orbital theories are proposed.
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Should We Use Force instead of Energy in the Analysis of Chemical Phenomena?
-1 Cause and Result
Energy is frequently referred to as a quantitative evaluation value in
chemistry. It is used to determine the stability of a system and the reaction
path. Compared with energy, the concept of force has not been much referred
to. Here, I would like to point out that much information is acquired from force and
to explain the validity of using force for the analysis of chemical phenomena. Let us begin with considering “cause and result”.
Should We Use Force instead of Energy in the Analysis of Chemical Phenomena?
-2 Electrostatic Theorem
That the force by the electrostatic theorem is unusuful in the analysis
of a phenomenon is shown.
Should We Use Force instead of Energy in the Analysis of Chemical Phenomena?
-3 How to Obtain Forces in the Hartree-Fock Theory and Examples of Their
Application
Application to the analyses of chemical-bond formation and conjugation
between pi system and electron-donating and electron-withdrawing substituents
is shown.
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