Intermolecular interactions in 4-bromoaryl derived aldimines: X-ray structure, Hirshfeld surface analysis, DFT and molecular docking studies
Shaikh M.Z. Alabada R. Ajaj Y. Abduldayeva A. Almarhoon Z.M. Butcher R.J. Bhat M.A.
15 July 2024Elsevier B.V.
Journal of Molecular Structure
2024#1308
A convenient and facile synthesis of (E)-N-(4-bromophenyl)-1-phenylmethanimine (b), (E)-N-(4-bromophenyl)-1-(2,4-dinitrophenyl) methanimine (c) and (E)-4-(((4-bromophenyl)imino) methyl)-2-methoxyphenol (d) was accomplished by refluxing 4-bromo aniline(a) with an appropriate aldehyde in solvent methanol. X-ray crystallography, theoretical computations, and spectroscopic techniques were utilized to describe and detect interactions between and among various groups of synthesized imines (b-d). Compound b-d crystallize in monoclinic crystal systems with space groups Pnma, P21, P21/c, and P21/c, respectively, whereas compound a crystallize in orthorhombic crystal systems. To identify the intermolecular interactions, Hirshfeld surface analysis was also used, emphasizing the importance of hydrogen bonding, van der Waals forces, and the impact of substituents. Hirshfeld surface fingerprint plots were used to study crystal packing motifs. Energy frameworks examined the electrostatic energy input that stabilizes solid state structures. Additionally, studies pertaining to the optimization of the structure, frontier molecular orbital (highest occupied–lowest unoccupied) and molecular electrostatic potential calculations were conducted. Lastly, using the membrane protein of the naturally occurring fungus Candida albicans SC5314, molecular docking investigations of compounds a–d were conducted (PDB-ID 7RJE)
DFT , Docking , Hirshfeld surface , Synthesis , X-ray
Text of the article Перейти на текст статьи
Shree Bhagubhai Mafatlal, Polytechnic College, Mumbai, India
Al-Muthanna University, College of Nursing, Mathanna State, Samawah, 6600, Iraq
Engineering Department, Faculty of Engineering and Computer science, German University of Technology, Halban, Oman
Department of Research Institute of Preventive Medicine named Acedemician E.Dalenov, Astana Medical University, Astana, 010000, Kazakhstan
Department of Chemistry, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia
Department of Chemistry, Howard University, Washington DC, 20059, United States
Department of Chemistry, Islamic University of Science and Technology, Kashmir, Awantipora, 192122, India
Shree Bhagubhai Mafatlal
Al-Muthanna University
Engineering Department
Department of Research Institute of Preventive Medicine named Acedemician E.Dalenov
Department of Chemistry
Department of Chemistry
Department of Chemistry
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026