Title of article :
Single crystal X-ray structure analysis and DFT studies of 3-hydroxyl-1,7,7-trimethyl-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1]heptan-2-one
Author/Authors :
Moghadam ، Ghasem Department of Chemistry - University of Isfahan , Ramazani ، Ali Department of Chemistry, Department of Biotechnology - Research Institute of Modern Biological Techniques (RIMBT) - University of Zanjan , Zeinali Nasrabadi ، Fatemeh Department of Chemistry - Faculty of Valiasr - Technical and Vocational University, Tehran Branch , Ahankar ، Hamideh Department of Chemistry - Islamic Azad University , Abhar Branch , Ślepokura ، Katarzyna Faculty of Chemistry - University of Wrocław , Lis ، Tadeusz Faculty of Chemistry - University of Wrocław , Kazami Babaheydari ، Ali Department of Pharmaceutical Chemistry - Islamic Azad University, Tehran Medical Science branch
Abstract :
Single crystal X-ray structure analyses of 3-Hydroxyl-1,7,7- trimethyl-3-[5-(4-methyl phenyl)-1,3,4-oxadiazol-2-yl]bicycle [2.2.1] heptan-2-one was performed. In addition, the computational investigations such as optimization energy, infrared spectra, the frontier orbitals of HOMO, LUMO, HOMO-1, and LUMO+1 analysis, molecular electrostatic potential plots, heat capacity, entropy, and charge distribution were performed on the products at DFT/B3LYP methods. The comparison between the experimental and theoretical results demonstrated that these two results are in good agreement.
Keywords :
Single crystal X , ray analysis , Molecular structure , DFT calculations , 1 , 3 , 4 , oxadiazole , (1R) , ( , ) , Campherchinon
Journal title :
Eurasian Chemical Communications
Journal title :
Eurasian Chemical Communications
