Principles of Theoretical Chemistry

Principles of Theoretical Chemistry, Remsen. Lea Bros., Philadelphia. 361 pp. 2.50. 

In 1929 Dirac had stated The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to handle. Computers now began to play that key role the calculations for designing drugs, based on principles of theoretical chemistry, are far too complex to perform by hand. 

Whereas the fulvalenes 1-6 are relatively unstable hydrocarbons and therefore largely of theoretical interest, their heteroatom analogs demand considerable attention in synthetic chemistry and material sciences. Tlie general principle of heterocyclic chemistry to relate heterocyclic compounds to carbocyclic ones was the driving force for the synthesis and their application to heteroful-valenes. Numerous heterocyclic derivatives iso-rr-electronic with, for example, heptafulvalene 3 were accessible in which pairs of carbon atoms linked by double bonds were replaced by heteroatoms capable of contributing two tt-electrons. By this principle, the well-known tetrathiafulvalene and its derivatives have been synthesized successfully (Scheme 2). 

One of the fundamental and most important principles of Green Chemistry is that of atom economy. This essentially is a measure of how many atoms of reactants end up in the final product and how many end up in byproducts or waste. The percentage atom economy can be calculated as 100 times the relative molecular mass (RMM) of all atoms used to make wanted product divided by the RMM of all reactants. Box 1.2. The real benefit of atom economy is that it can be calculated at the reaction planning stage from a balanced reaction equation. Taking the following theoretical reaction ... 

Pross, A. (1995). Theoretical and Physical principles of Organic Chemistry. John Wiley Sons, Inc, New York... 

Hiickel, W. Theoretical principles of organic chemistry, 7th edit. Houston Elsevier Pub. Co. 1955... 

A. Pross, Theoretical and Physical Principles of Organic Chemistry, Wiley, New York, 1995, p. 142. 

A. F. Pozharskii, Theoretical Principles of Heterocyclic Chemistry (in Russian). Khimiya, Moscow, 1985. 

At the outset it may be well to explain that it was not intended to write a complete text-book of Physical Chemistry. Numerous excellent works have already been devoted to this subject, and a volume on such lines would scarcely serve as a suitable introduction to this series. Whilst Physical Chemistry deals with the general principles applied to all branches of theoretical chemistry, our aim has been to emphasize their application to Inorganic Chemistry, with which branch of the subject this series of text-books is exclusively concerned. To this end practically all the illustrations to the laws and principles discussed in Volume I. deal with inorganic substances. 

O. A. Reutov, Teoreticheskie principy organicheskoi khimii (The Theoretical Principles of Organic Chemistry), p. 85. Moskovskii Universitet, Moscow, 1964. 

Except where otherwise noted, these moments were taken from Hiickel, W., Theoretical Principles of Organic Chemistry, Elsevier, Amsterdam, 1958, Chapter XII. 

Erinciples applied to all branches of theoretical chemistry, our aim as been to emphasize their application to inorganic chemistry, with which branch of the subject this series of text-books is exclusively concerned. To this end practically all the illustrations to the laws and principles discussed in Volume I. deal with inorganic substances. 

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