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All Journal JURNAL PIJAR Jurnal Lembaga Penelitian Universitas Mataram Transformasi: Jurnal Pengabdian Masyarakat Jurnal Penelitian Pendidikan IPA (JPPIPA) ALCHEMY Jurnal Penelitian Kimia Indonesian Journal of Chemistry Jurnal Pengabdian Magister Pendidikan IPA Indonesian Physical Review Acta Chimica Asiana Jurnal Warta Desa (JWD) Prosiding Konferensi Nasional PKM-CSR Jurnal Pijar MIPA Jurnal Pepadu Jurnal Pendidikan dan Pengabdian Masyarakat Jurnal Pengabdian Inovasi Masyarakat Indonesia
Saprini Hamdiani
Department Of Chemistry, Faculty Of Mathematics And Natural Science, University Of Mataram, Indonesia
Religion Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Control & Systems Engineering Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Energy Environmental Science Materials Science & Nanotechnology Mathematics Nursing Physics Public Health Social Sciences Other

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Journal : Jurnal Lembaga Penelitian Universitas Mataram

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(MOLECULAR MODELING BASED ON AB INITIO METHOD FOR ANTI CORROSION COMPOUND PHENYL-PHYRAZOLINDOLE DERIVATIVES) Hamdiani, Saprini; Hadisaputra, Saprizal
Jurnal Lembaga Penelitian Universitas Mataram Vol 18, No 2 (2014): Jurnal Penelitian
Publisher : Jurnal Lembaga Penelitian Universitas Mataram

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Abstract

A molecular modeling has been carried out on the phenyl-phyrazolindole derivatives as anti-corrosion by ab initio methods at the HF/DZV level of theory. Quantum-chemical parameters for anti-corrosion compounds such as orbital energies (EHOMO and ELUMO), ionization potential (I), electron affinity (A) and electronegativity (χ) has a linear relationship with the anti-corrosion efficiency (IE%). The substituent changes on the anti-corrosion compound causes the enhancement of anti-corrosion eficiency. The 1NH2-PI compound has the highest anti-corrosion efficiency of 83.12%. This value is better than the phenyl- phyrazolindole (PI) which has anti-corrosion efficiency of 79.30%. This theoretical study will have a major contribution in helping the design and synthesis of novel anti-corrosion compound that has a higher efficiency
Co-Authors Afandi, Muhammad Rosyad Agus Abhi Purwoko Agus Abhi Purwoko Agus Abhi Purwoko Akram La Kilo Anshori, Mufid Apriani, Niza Yusnita Ariessaputra, Suthami Arisanti, Ivon Azzauri, Supyan Baiq Fadila Arlina Baiq Maysi Dwi Alvioni3 Bambang Rusdiarso Bambang Rusdiarso Bambang Rusdiarso Chen, Chang-Nan Dhony Hermanto Dina Asnawati Eka Junaidi Eko Sri Kunarti Elsa, Putri Emmy Yuanita Emmy Yuanita Faturrahman Febriansyah, Dimas Raga Ganesh Darmayanti Hidayatullah, M. Riski I Made Sudarma I MADE SUDARMA Indriyatno Iriando, Mahadi Muhammad Gunadharma Iwan Sumarlan Izzah, Bidayatul Jafar La Kilo Jannatin Arduha Jia-Yi Xu Lala Ghina Aulia Lalu Rudyat Telly Savalas Lalu Rudyat Telly Savalas Lely Kurniawati Lely Kurniawati Made Ganesh Darmayanti Mamika Ujianita Romdhini Mamika Ujianita Romdhini, Mamika Ujianita Mariana, Baiq Marliadi Susanto Masloka, Michael Jonathan Maulida, Yunia Muhammad Arsyik Kurniawan Murniati . Nian-Yi Wu Nurul Ismilayli Nurul Ismilayli, Nurul Nurul Ismillayli Nuryono Nuryono Nuryono Nuryono Nuryono Nuryono Pahrudin, Pahrudin Pidia Aulia Prihatini, Putri Jauhar Putra, Danu Eka Rifia Wulandari Ruru Honiar Saprizal Hadisaputra Saputri, Dinar Suksmayu Saral Dwi Miftiyati Sari, Ayu Purnama Silva, Shelly Melsyan Siti Raudhatul Kamali Siti Raudhatul Kamali Sri Seno Handayani Sudirman Sudirman Sudirman Sudirman Surya Hadi Ting-Yuan Ou Trihandayani, Baiq Nisrina Ulul Khairi Zuryati Ulul Khairi Zuryati Wardani, Arifta Kusuma Wardian Antoni Wirahadi, Ahmad Yasa, I Komang Permana Yeng-Fong Shih