دانشگاه آزاد اسلامی واحد علوم و تحقیقات

 آمار

تعداد نشریات50
تعداد شماره‌ها2,232
تعداد مقالات20,476
تعداد مشاهده مقاله25,285,383
تعداد دریافت فایل اصل مقاله22,937,740
Sheikhi, Masoome, Balali, Ebrahim, Lari, Hadi. (1395). Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study. , 13(2), 155-169.
Masoome Sheikhi; Ebrahim Balali; Hadi Lari. "Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study". , 13, 2, 1395, 155-169.
Sheikhi, Masoome, Balali, Ebrahim, Lari, Hadi. (1395). 'Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study', , 13(2), pp. 155-169.
Sheikhi, Masoome, Balali, Ebrahim, Lari, Hadi. Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study. , 1395; 13(2): 155-169.

Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study

Journal of Physical & Theoretical Chemistry
مقاله 4، دوره 13، شماره 2، آذر 2016، صفحه 155-169  XML اصل مقاله (728.42 K)
نوع مقاله: Research Paper
نویسندگان
Masoome Sheikhi1؛ Ebrahim Balali2؛ Hadi Lari3
1Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran
2Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran
3Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
چکیده
The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric parameters were obtained and experimental measurements were compared with the calculated data. The NMR parameters such as chemical shift isotropic (CSI) and chemical shift anisotropic (CSA), natural charge (NBO), thermodynamic parameters such as relative energy (ΔE), standard enthalpies (ΔH), entropies (ΔS), Gibbs free energy (ΔG) and constant volume molar heat capacity (Cv), frontier molecular orbitals (FMOs), total density of states (DOS), molecular electrostatic potential (MEP) of the two structures were investigated by theoretical calculations. Molecular properties such as Ionisation Potential (I), Electron affinity (A), chemical hardness (η), electronic chemical potential (μ) andelectrophilicity (ω) obtained and three-centered intramolecular hydrogen bonding were investigated by NBO analysis.
کلیدواژه‌ها
oxalyl؛ DFT؛ DOS؛ natural charge؛ NBO analysis
آمار
تعداد مشاهده مقاله: 881
تعداد دریافت فایل اصل مقاله: 590


سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب