Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine Using Theoretical Calculations

Ibrahim, Ammar (2020) Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine Using Theoretical Calculations. In: IMDC-SDSP 2020, 28-30 June 2020, Cyberspace.

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Abstract

The computational calculations methods are applied for the determination of some benzyl-amine substituents. The logK at temperature 303K are used as dependent variables. While the other variables like HOMO, LUMO, Dipole moment, chemical potential, hardness, softness and electrophilicity are independent variables. AM1, PM3 and HF/STO-3G methods have been utilized to portend (logK) parameters. The fisher values is taken as a criterion for our system to predict the (logK) parameters.

Item Type: Conference or Workshop Item (Paper)
Uncontrolled Keywords: rate constant benzyl-amine homo lumo
Subjects: Q Science > QA Mathematics > QA76 Computer software
Depositing User: EAI Editor III.
Date Deposited: 03 Mar 2021 08:56
Last Modified: 03 Mar 2021 08:56
URI: https://eprints.eudl.eu/id/eprint/1004

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