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All Journal Walisongo Journal of Chemistry
Ika Nur Fitriani
Universitas Islam Negeri Walisongo Semarang
Chemistry

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Studi Density Functional Theory (DFT) Pengaruh Co-doping Zn dan N pada TiO2 Anatas Muhammad Shofiyullah; Wirda Udaibah; Ika Nur Fitriani
Walisongo Journal of Chemistry Vol 3, No 2 (2020): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v3i2.6593

Abstract

Titanium dioksida (TiO2) merupakan salah satu bahan yang menjanjikan yang memenuhi persyaratan fotokatalis. Penelitian ini mempelajari pengaruh doping Zn dan N pada struktur geometri dan elektronik TiO2 anatas. Untuk mengetahui struktur dan proses kinerja fotokatalitik digunakan perhitungan density functional theory (DFT) dengan algoritma generalized gradient approximation (GGA) menggunakan parameterisasi Perdew-Burke-Ernzerhof (PBEsol).  Perhitungan struktur elektronik menggunakan parameter Hubbard U. Setelah optimasi terjadi distorsi volume kisi doping Zn  1,011  Å, doping N 1,209 Å dan co-doping Zn-N 1,646 Å. Data tersebut menunjukkan bahwa doping dapat mempengaruhi perubahan struktural. Perhitungan struktur elektronik menghasilkan celah pita TiO2 murni sebesar 3,18 eV, kemudian terjadi penyempitan celah pita yang disebabkan oleh dopan. Celah pita doping Zn 2,9  eV, doping N 2,78 eV dan co-doping Zn-N 2,74 eV. Struktur elektronik baru hasil doping  tidak hanya menyebabkan penyempitan celah pita tapi juga dapat menghambat rekombinasi pasangan elektron-hole, secara signifikan dapat meningkatkan aktivitas fotokatalitik TiO2 di daerah cahaya tampak.
Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds Ika Nur Fitriani; Muhammad Sholahudin; Adi Tiara Zikri
Walisongo Journal of Chemistry Vol 5, No 2 (2022): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v5i2.13412

Abstract

QSAR analysis from derivative compounds of 1,8-naphthalimide-4-aminoquinoline has been carried out with the aim of knowing the quantitative relationship between structure and activity based on the log IC50 value. The modelling was made with two dimensions and geometric optimization is carried out. The AM1 semi-empirical method was used to optimize the geometry of the total energy of 25 compounds. The descriptors in the QSAR calculation were dipole moment, atomic net charge, ELUMO, EHOMO, SAG, SAA, hydration energy, polarizability, and log P. The descriptors were used to find quantitative equations of the relationship between the structure and antimalarial activity.
Co-Authors Adi Tiara Zikri Muhammad Shofiyullah Muhammad Sholahudin Wirda Udaibah