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

Ammar Ibrahim

Proceedings of the 1st International Multi-Disciplinary Conference Theme: Sustainable Development and Smart Planning, IMDC-SDSP 2020, Cyperspace, 28-30 June 2020

Research Article

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

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@INPROCEEDINGS{10.4108/eai.28-6-2020.2298227,
    author={Ammar  Ibrahim},
    title={Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine  Using Theoretical Calculations},
    proceedings={Proceedings of the 1st International Multi-Disciplinary Conference Theme: Sustainable Development and Smart Planning, IMDC-SDSP 2020, Cyperspace, 28-30 June 2020},
    publisher={EAI},
    proceedings_a={IMDC-SDSP},
    year={2020},
    month={9},
    keywords={rate constant benzyl-amine homo lumo},
    doi={10.4108/eai.28-6-2020.2298227}
}

Ammar Ibrahim
Year: 2020
Study The Effect of Factors on the Rate Constant (K) for Some Substituted Benzyl-amine Using Theoretical Calculations
IMDC-SDSP
EAI
DOI: 10.4108/eai.28-6-2020.2298227

Ammar Ibrahim¹^,*

1: Depart. of Chemistry, College of Science, University of Mosul, Iraq

*Contact email: ammar74@uomosul.edu.iq

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.

Keywords: rate constant benzyl-amine homo lumo

Published: 2020-09-03
Publisher: EAI

: http://dx.doi.org/10.4108/eai.28-6-2020.2298227