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Journal : Makara Journal of Science

The Explosive Sensitivity on the Complex Formation of 3-Nitro-1,2,4-Triazol-5-One and Metal Ions Based on Density Functional Study Hadisaputra, Saprizal; Prasetyo, Niko
Makara Journal of Science Vol. 20, No. 2
Publisher : UI Scholars Hub

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Abstract

The explosive sensitivity upon the formation of supramolecular interaction between the nitro group of 3-nitro-1,2,4-triazol-5-one (NTO) and metal ions (Mn+ = Li+, Na+, Be2+ and Mg2+) has been investigated using Density Functional Theory at B3LYP/6-311++G** level of theory. The bond dissociation energy (BDE) of the C1–N6 trigger bond has also been discussed for the NTO monomer and the corresponding complexes. The interaction and bond dissociation energy of the C6–N7 trigger bond follow the order of NTO-Be2+ > NTO-Mg2+ > NTO-Li+ > NTO-Na+ > NTO monomer. The enhancement of the trigger bond dissociation energy in comparison with the NTO monomer correlates well with the complex interaction energies, trigger bond length, and charge transfer. The analyses of electron density shifts have shown that the electron density of the nitro group shifts toward the C1–N6 trigger bond upon the formation of the supramolecular interaction. As result, the trigger bond is strengthened and the sensitivity of NTO is reduced. Some of the calculated results agree with the experimental values.
Co-Authors 'Ardhuha, Jannatin A. Wahab Jufri Abdul Jihad Abdul Syukur Adawiah, Rabiatun Afandi, Muhammad Rosyad Agil Al Idrus Agil Al Idrus Agus Abhi Purwoko Agus Abhi Purwoko Agus Abhi Purwoko Agus Abhi Purwoko Agus Abhi Purwoko Agus Abhi Purwoko Agus Dwi Ananto, Agus Agus Ramdani Agus Ramdani Agus Ramdani Agus Ramdani Agus Ramdani Ahmad Abdan Syukron Ahmad Fudholi Ainun Jariah Alamsyah Mustika Wardani Alfiana Chandra Dewi Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aliefman Hakim Aminah Aminah Anggia Muawwadatul Audini Anshori, Mufid Ariessaputra, Suthami Aris Doyan Aris Doyan Aris Doyan Arisanti, Ivon Arliani, Baiq Sopian Ashyar, Mochammad Asman Ardiyansyah Asni Asni Astini, Baiq Nilawati Atmanegara, Lalu Kusnendar Ayu Rizki Mujiyanti Azzauri, Supyan Bahtiar Bahtiar Baiq Dian Arianingsih Baiq Fara Dwirani Sofia Baiq Fara Dwirani Sofia Baiq Fara Dwirani Sofia Baiq Fara Dwiriani Sofia Baiq Maysi Dwi Alvioni3 Baiq Nila Sari Ningsih Baiq Sari Supriantini Barinta Nur Respasari Bq. Dea Gustina Wandari Burhanuddin Burhanuddin Burhanuddin Burhanuddin Burhanuddin Chomsa Asih Lestari Cok Istri Wulandari Dadi Setiadi Dedy Suhendra Dhony Hermanto Dina Asnawati Dini Handayani Disa, Raka Rangga Diwi, Imelda Ratna Duha Hardiyanti Awalia Dwi Laksmiwati Dwi Laksmiwati Dwi Rizki Syaufitri Dwi Wahyudiati Dwiki Meila Rosa Eka Junaedi Eka Junaidi Elmawati Elmi Royani Elsa, Putri Emmy Yuanita Emmy Yuanita Erfanny, Anjelina Erich Efendi Mahesa Ermia Hidayanti Etty Nurul Wahidah Evie Kama Lestari Fahmi Firdaus Fajrina, Cendana Sila Fanfiana, Rieke Oktavia Farah Dhiyah Alfini Sarnyoto Farid Wajdi Farizal, Reza Febriansyah, Dimas Raga G. Gunawan, G. Galuh Pratiwi, Dian Gifari, M. Arya Gilang Hasim Gito Hadiprayitno Gunawan Gunawan Ha, Nguyen Thi The Hamidsyukrie Hamidsyukrie Hamidsyukrie, Hamidsyukrie Handa Muliasari Hardani, H Harno Dwi Pranowo Harno Dwi Pranowo Hasna Hasna Hasnawati Hasnawati Helita Sefitri Dechayantari Hidayatullah, M. Riski Hidayatullah, Riski Hidayatussani Hidayatussani I Gede Karunia Soenarko I Gede Karunia Soenarko I Nyoman loka Ida Ayu Putu Armyani Ihwani, Baiq Alfifatul Ilham Kurniawan Ilham Syahrul Jiwandono Iliana, Hezi Septi Imam Rustandi Indah Febriani Indriyatno Indriyatno, Indriyatno Islamiah, Nurul Ismi, Baiq Robi’atul Iwan Sumarlan Izzah, Bidayatul Jamaluddin Jamaluddin Jamaluddin Jamaluddin Jannatin 'Ardhuha Jannatin Ardhuha JANNATIN ARDHUHA, JANNATIN Jannatin Arduha Jannatin ‘Ardhuha Jazera Alfani Jeckson Siahaan Jeckson Siahaan Jeckson Siahaan Jeckson Siahaan Johana Aulina Rahmatin Jono Irawan Jono Irawan Jono Irawan Jono Irawan Jufrizal Syahri Juni Kartini Kukuh Waseso Jati Pangestu L. Rudyat Telly Savalas Lalu Adian Gifari Lalu Kusnendar Atmanegara Lalu Muhaimi Lalu Muhamad Ali Zakaria Lalu Muhamad Ali Zakaria Lalu Randa Hazri Ramdani Lalu Rudyat Telly Savalas Lalu Rudyat Telly Savalas Lalu Rudyat Telly Savalas Lalu Rudyat Telly Savalas LALU RUDYAT TELLY SAVALAS Lalu Rudyat Telly Savalas Lalu Rudyat Telly Savalas Lalu Sumardi Lalu Syauki MS Lalu Zulkifli Lalu Zulkifli Lestari, Chomsa Asih Lestari, Irma Rahayu Leza Puastri Putri Lia, Zulfa Aulia Hasni Lidya Hasmaningsih Lorenz R Canaval M. Najamudin Nopriadi MAHARANI, APRILIA Mahrus Mahrus Maria Ulfa Masloka, Michael Jonathan Maulana, Fery Andrian Maulida Septiyana Maulidatin Nanisfi Maya Indahsari Minasari Minasari Mochammad Ashyar Moh. Ridho Imam Alfarizi Muh. Makhrus Muhammad Arsyik Kurniawan Muhammad Dhani Ardha Muhammad Hanafi Muhammad Haris Effendi Hasibuan Muhammad Khaerul Anam Muhammad Ridwan Rafsanjani Muhammad Rusdi Muhammad Shohibul Ihsan Muhammad Shohibul Ihsan Muhammad Taufik Muhammad Taufik Muhammad Yustiqvar Muhammad Yustiqvar Muhammad Zohri Muhammad Zohri Muhammad Zohri Muhammad Zuhdi Muhlis Muhlis Mukhtar Haris Mukhtar Haris Mukhtar Haris Muliyadi, Lalu Muntari Muntari Muntari Muntari Muntari Muntari Muntari Muntari Muti’ah Muti’ah Muti’ah Muti’ah Muzalli Andrean Nabila Widiawati Ni Kadek Mai Sasmita Wardani Ni Made Yeni Suranti Ni Nyoman Sri Putu Verawati Niken Rizky Johana Niko Prasetyo Nina Nisrina Nishfiya Ramdoniati Nita Wardani Nur Aini Fitri Nurkomalasari Nurkomalasari Nursafitri, Atmi Izzah Nurul Fitri Nuryono Nuryono Pahrudin, Pahrudin Parni Hidayati Prapti Sedijani Prapti Sedijani Prapti Sedijani PRAPTI SEDIJANI, PRAPTI Prasetyo, Niko Puspita, Nova Maya Dela Putra, Danu Eka Putri Martina Lianti QUDRATUDDARSI, HILMAN Qurratul Aima R. 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