Claim Missing Document
Check
Articles

Found 1 Documents
Search
Journal : Hayyan Journal

DFT Study: Geometry Optimization and Electronic Properties of Steroid Derivative Compounds Ilham, Baso; Riskawati
Hayyan Journal Vol. 3 No. 1 (2026): February
Publisher : Education and Talent Development Center of Indonesia (ETDC Indonesia)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51574/hayyan.v3i1.3878

Abstract

This study presents a descriptive investigation of three steroidal compounds—6-hydroxystigmast-4-en-3-one (1), stigmast-4-en-3-one (2), and 3-hydroxystigmast-5-en-7-one (3)—using Density Functional Theory (DFT) at the B3LYP level with the 6-31G**(d,p) basis set. The calculations were performed to analyze the optimized geometries and electronic properties of the compounds. The presence of hydroxyl and carbonyl groups within these molecular structures revealed their roles as electron-donating sites and potential active centers for electrophilic attack. Furthermore, several quantum chemical descriptors, including chemical hardness (δ), softness (σ), electronegativity (χ), chemical potential (µ), and electrophilicity index (ω), were determined to provide insights into the reactivity and stability of the studied molecules.
Co-Authors A.Ikramullah Abdurahman Abdurrahman Agusman, Yudi Ahmad Yani Akhila, A. Adinda Alan Syahril Alfina Maysyurah Amida Datu Andi Velahyati Asmuna Asrul Saputra Azalia Fajri Yasin Badaruddin , Sukri Baharuddin Barumbun, Mardyanto Bertha Mangallo C. Elisa Martina Katili Dewa Ardhi Saputra Ahnur Diki Pratama Dini Anggreni Djusmalinar Elsera, Chori Farid Fajrin Fitri, S Gafur, Muzna A. A Gurdi, Nurkhalifah Hasriati Heri , Ririn Nurfaathirani Herlina Arifin Herman, Nurul Mutmainnah Ihfa Indira Nurnaifah Ilham, Baso Indira, Ihfa Jingga Astri Ananta Jirana Jusman Kamaluddin Khaeruddin Lisnani, TIRTA Mifta Nurya Anwar Muh Nurkhalis Muh. Wahyuddin Abdullah Muh. Yasir MUHAMMAD ALI Muhammad Nur Fajar Muntazarah, Fediyatun Musaad, Ishak Muslim Nur Aziza Nur Ifwa Awalya Nurhikmah Abdullah Nurhua Nurmi Nurnaifa, Ihfa Indira P.S, Nengke Ponisri, Ponisri Pristianto, Hendrik Puput Risti Kusumaningrum Puput Yuspitasari Putri, Amelia Putri, Chaela Amelya Rahma Nabila Rahmawati Fajrin Rahmayanti Rais, Lukman Randiawan, Randiawan Reski Febriani Retno Puspa Rini Ridwan Risnawati Rosalina, Febrianti Rusmin Rahman Said, Sukmawati Sakinah, Maghfirah Insan Sanusi, Dirgah Kaso Sappeami Sarkia Silfia Ningsih Slamet Widodo Sri Agustini Sri Agustini sukmawati Supratman, Andi Surya Darman Taha, Maghfirah Nursinta Tahir , Heri Tasya, Nurul Amelyan Titit, Fredy Tonang, Aisyah Putri Trezzi Oliviya Trisno Setiawan, Trisno WAHYUNI Widya Hastuti Afris Winda Nurul Annisa Yahya, Muhammad Azhari Yuli Setiawati, Yuli Yunus, Sitti Rahma Zugirah Zulaikha Tri Astuti