STUDI KOMPUTASI REAKSI SUBTITUSI DARI 1-BROMOHEPTANA DENGAN ION HIDROKSI MENGGUNAKAN PENDEKATAN AB-INITIO

Abstract

Substitution reaction is a simple reaction that can occur through the SN1 pathway. One of the reactions included in the substitution reaction is the reaction between alkane halides and hydroxy ions. The computational calculation has done for substitution reaction between 1-bromoheptane and hydroxy ion. The purpose of computational calculations is to obtain a stable structure, and thermodynamic aspect of the reaction. The calculation was using the ab-initio approach HF-SCF (Hatree Fock-Self Consistent Field) with 6-31G(d) as a basis set. The calculation is done in gas phase. The optimized structure of reactant is being in complex reactant. Gibbs Free energy from the calculation is about - 255.53 kJ/mol. It is mean that the reaction is happen spontaneously.