Studi Mekanisme Reaksi Oligomerisasi Gliserol Menggunakan Metode Ab Initio

Abstract

Abstrak: Studi mekanisme reaksi oligomerisasi gliserol dilakukan untuk memperoleh produk digliserol yang paling mungkin berdasarkan energi teroptimasinya. Studi mekanisme reaksi oligomerisasi gliserol pada penelitian ini mengikuti rute SN2 menggunakan software HyperChem, metode ab initio, dan basis set 6-31G*. Berdasarkan hasil perhitungan mekanisme reaksi, tingkat energi interaksi katalis basa (NaOH) dengan gliserol pada posisi α maupun β-gliserol anionik adalah sama (529,38 kJ/mol). Hasil ini menunjukkan bahwa pada tahap interaksi katalis basa (NaOH) dengan gliserol pada posisi α maupun β-gliserol anionik memiliki peluang yang sama untuk terbentuk. Sementara, berdasarkan hasil perhitungan produk digliserol diperoleh bahwa αα'-digliserol linear lebih mungkin terbentuk disebabkan tingkat energinya yang paling rendah (-0,19 kJ/mol) dibandingkan αβ-digliserol bercabang dan ββ'-digliserol bercabang. Hasil ini menunjukkan bahwa pada tahap serangan cepat gliserol pada karbon dari gliserol kedua akan lebih mudah terbentukjika produknya adalah αα'-digliserol linear.Tahap selanjutnya adalah pembentukan trigliserol linear dari αα'-digliserol linear dimana selisih energinya dengan gliserol adalah sebesar 6,83 kJ/mol. Kata kunci: ab initio, digliserol, HyperChem, oligomerisasi Abstract: The mechanism study of the glycerol oligomerization reaction was performed to obtain the most possible diglycerol product based on its optimized energy. The mechanism study of the glycerol oligomerization reaction has been investigated regarding to SN2 type route with using HyperChem computer software, ab initio method, and 6-31G* basis set for all atom. Based on the computational calculation results, the energy level of the interaction between base catalyst (NaOH

Theoretical study to determine the band gap of the bis(benzoylacetone)zirconium complex compound using the PM3 semi-empirical computational method

“…These calculations are carried out to provide an overview of reaction conditions to researchers when conducting experiments in the laboratory. The reaction mechanism that we have calculated is regarding the acetalization of benzaldehyde to produce benzaldehyde dimethyl acetal and the oligomerization of glycerol to produce glycerol oligomer (Yusuf 2017(Yusuf , 2020Yusuf and Nasution, 2022).…”

Development and Evaluation of Laboratory Work Module to Enhance Student’s Knowledge in Molecular Visualization

“…Additionally, molecules within HyperChem can be customized in terms of size and rotation. With the various advantages offered by the HyperChem application, students can apply their acquired conceptual understanding in a more realistic and engaging manner (Yusuf, 2017;Septiyani et al, 2018) and this computational application really suitable for geometry molecule content. Several studies have been conducted on the development of laboratory module for molecular shape-related topics such as the chemical bonding and molecular shape module with a nature of science orientation (Nurwanti et al, 2018), the inquiry-based structured module for molecular shape (Sholehah & Azhar, 2019), and the SAVI-based electronic module on molecular shape (Alwanuddin et al, 2022).…”