A new tool for the rapid estimation of c
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John J. Houser; Gilles Klopman
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Article
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1988
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John Wiley and Sons
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English
β 758 KB
A method has been developed which uses a rapid connectivity-based calculation to give a reasonable approximation of CNDO u and T charges for most carbons in saturated and unsaturated hydrocarbons. In this calculation an appropriately parameterized Del Re method is used to calculate the I T charges,