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QUANTO-CHEMICAL DESIGNS OF THERMOCHEMICAL, ELECTRON AND STRUCTURAL PARAMETERS OF CHROMIUM METAL-ORGANIC COMPOUNDS WITH USE OF METHODS FOR BIPOLAR DECOMPOSITION OF ONO POTENTIAL

By Stanislav Konstantinovich Ignatov

Abstract

The work covers the quanto-chemical method for design of the properties in the metal-organic compounds of transition metals. The aim is to develop the new two-electron integral evaluation scheme being independent on the type of basis atomic shells (AS) and taking effectively influence of the electron correlation into condideration. The new effective two-electron integral design scheme spreaded lightly to the basis of the free type Slater's AS has been developed. On this base the quanto-chemical method of RMZ has been spreaded to the basis including d-orbitals. The designs of about 30 chromium-organic compounds have been performed. The structure and sability of intermediates in the Detz reaction have been investigated. The computer program realizing the new method has been developed. The semiempiric parameters of chromium atom have been found. Application field: quantum chemistry, chemistry of metal-organic compoundsAvailable from VNTIC / VNTIC - Scientific & Technical Information Centre of RussiaSIGLERURussian Federatio

Topics: 07C - Organic chemistry, 07D - Physical chemistry, CHEMISTRY, AUTOMATICS AND TELEAUTOMATICS, COMPUTER ENGINEERING
Year: 1992
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Provided by: OpenGrey Repository
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