Plaza for Quantum Organic Chemists 本文へジャンプ


Welcome to this website. I am Kojin Harayama, anonymous of course, and the organizer of this site. This website aims to deepen understanding of the conceptual relationship between quantum chemistry and organic chemistry. For example, recent advances in high-speed computing have made it possible to clarify the details of complex phenomena in organic chemistry through calculations. However, here we do not simply accept the results of calculations, but instead focus on the question "why the results are as they are."
Please join the discussion. If you would like to participate in the discussion, please do so anonymously. This is to exclude authoritative opinions and focus only on the rationality of the discussion.

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

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rt 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




Bulletin Board


Use for the comments for this HP, general questions, arguments, etc. -- descriptions of irrelevant and/or malicious intent are deleted on our side. Your message can be deleted by yourself. Put in the password for the delete key and the message number to delete, and push the delete button. In order to avoid robot-writing, we require a keyword. The keyword is "qorg".

Bulletin Board





 
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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