AB-INITIO MOLECULAR ORBITAL STUDIES OF CERTAIN NITROSOUREAS AND CERTAIN DIAZOHYDROXIDES AND THE RESPECTIVE INFLUENCE OF CATIONS (HYDROGEN, LITHIUM) AND COUNTER IONS (LITHIUM, SODIUM, AMMONIA) ON THEIR ANTITUMOR ACTIVITY (DNA, HSAB, TRANSITION STATE, ACTIVATION ENERGY, ELECTRONIC).

Title: AB-INITIO MOLECULAR ORBITAL STUDIES OF CERTAIN NITROSOUREAS AND CERTAIN DIAZOHYDROXIDES AND THE RESPECTIVE INFLUENCE OF CATIONS (HYDROGEN, LITHIUM) AND COUNTER IONS (LITHIUM, SODIUM, AMMONIA) ON THEIR ANTITUMOR ACTIVITY (DNA, HSAB, TRANSITION STATE, ACTIVATION ENERGY, ELECTRONIC).
Identifier: AAI8508684
identifier: 8508684
Creator: ALLEN, EVELYN B.
Contributor: Anne-Marie Sapse
Date: 1985
Language: English
Publisher: City University of New York.
Subject: Chemistry, Organic
Abstract: Ab-initio molecular orbital studies of alkyldiazohydroxides, alkyldiazotates, and nitrosoureas are performed. The Hartree-Fock calculations clarify the electronic properties that effect the alkylation of DNA by the alkyldiazohydroxides, R-N=N-OH. The lithium, sodium, and ammonium salts of the alkyldiazohydroxides exhibit substantial charge transfer which perturbs the electron density and modifies the geometric parameters. The effect of cations on the geometries, net atomic charges, and activation energy of the nitrosoureas is markedly evident.
Type: dissertation
Source: PQT Legacy CUNY.xlsx
degree: Ph.D.
Program: Chemistry

Media: AB-INITIO MOLECULAR ORBITAL STUDIES OF CERTAIN NITROSOUREAS AND CERTAIN DIAZOHYDROXIDES AND THE RESPECTIVE INFLUENCE OF CATIONS (HYDROGEN, LITHIUM) AND COUNTER IONS (LITHIUM, SODIUM, AMMONIA) ON THEIR ANTITUMOR ACTIVITY (DNA, HSAB, TRANSITION STATE, ACTIVATION ENERGY, ELECTRONIC).