By Rudolf Zahradnik

This choice of examples of the applying of quantum chemical equipment within the learn of assorted chemical difficulties (main ly in natural chemistry) arose from an association of the ma terials utilized by the 1st of the authors in his lectures on natural quantum chemistry and chemical structure, introduced on account that 1959 on the technological know-how division of the Charles collage, in addition to in classes of quantum chemistry and, eventually, in his lectures at the basics of quantum chemistry held within the years 1965-1967 on the universities of Wiirzburg, Groningen, and Giessen, and on the Technical collage of Darmstadt. This assortment is to be considered as a complement to exist ing textbooks on natural quantum chemistry. while the situa tion is passable so far as the quantity and the normal of textual content books and monographs during this box are involved, this can't be 1 four stated of the collections of examples. even if in a few books - a definite variety of examples are provided, we think, in view of the nice significance of numerical calculations, separate booklet of examples will be beneficial. the same topic has five been handled within the lately released ebook through A. and nil. Julg and within the first a part of a trilogy to be released via Heilbronner 6 and Bock.

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**Sample text**

However, if nitrogen is introduced into the rings as a heteroatom, chlorine can be replaced by the oHH ion in a nucleophilic reaction. Decide by means of the Longuet-Higgins NBMO theory 16 in which position the introduction of the heteroatom will enhance the nucleophilic substitution to the greatest extent. ) 90. Predict the center of the nucleophilic reactivity in the cation I; for the calculation employ a procedure not requiring the solution of the secular equations. + 91. What will probably be the structure of the product of the coupling reaction of 2-hydroxydiphenylene with benzenediazonium chloride?

B) Which reaction is likely to set in on addition of bromine water to this substance ? 45 EXERCISES 86. It was found that, unlike solutions of 6-azauracil, aqueous solutions of 5-azauracil are unstable. Try to explain this behavior by means of the molecular diagrams. 457 1. ,;~ Nt; 1 '-;-;~0 II 87. In which positions of the hydrocarbons I-III will the Diels- Alder reaction with maleic anhydride proceed preferentially? III II 1r-electron bonding energies (in (3 units): Benzene 8o000 Phenanthrene 19o449 Ethylene 2o000 Pyrene 22o506 Benzanthracene 25ol01 Naphthalene l)o68) Tetracene 24o931 I 30o879 II 30o726 III 28o222 46 EXERCISES 88.

Phys. Org. , in press). 20 eV). 63. In the starting step of the CND0/2 calculation [J. A. Pople and G. A. Segal, J. Chern. Phys. 44:3289 (1966)] a Hiickel-type matrix is set up. Do this for hydrogen fluoride. The values (in eV) of 1j 2 (I + A) and bonding fJ'J.. ,. 9175 A and oriented in the x direction, the following overlap integrals are obtained: H(ls) H(ls) 1<"(2 s) F(2p) F(2py) F(2pz) l F(2 s) F(2px} F(2py) F(2pz) o. 3339 0 0 0 0 0 1 0 0 1 0 l 1 EXERCISES 28 64. 922CO -c. 700 eV. lv for the first SCF iteration in the CND0/2 method.

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