DFT Stady On Optical Properties Of N-alkyl Benzimidazolone Complex With Cr(II)
عنوان مقاله: DFT Stady On Optical Properties Of N-alkyl Benzimidazolone Complex With Cr(II)
شناسه ملی مقاله: NCCHC01_075
منتشر شده در همایش ملی شیمی پاک در سال 1393
شناسه ملی مقاله: NCCHC01_075
منتشر شده در همایش ملی شیمی پاک در سال 1393
مشخصات نویسندگان مقاله:
Somayeh Abravesh - Department of chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran
Vahideh Hadigheh Rezvan - Department of chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran
خلاصه مقاله:
Somayeh Abravesh - Department of chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran
Vahideh Hadigheh Rezvan - Department of chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran
In this research work for any combination of N-alkyl Benzimidazolone and its complex with chromium (II) using Density functional theory (DFT) were studied [1,2]. In this work, the method and basic set 6-311G*/B3LYP was used. Molecules were initially optimized molecular orbitals HOMO and LUMO of its output were calculated energy difference was reported. Table1. LUMO and HOMO energy difference between the orbitals of the chromium complexes with ligands N-alkyl –Benzimidazolone at the B3LYP/6-311G.compoundE(LUMO)E(HOMO)Gap energy (ev) N-Benzimidazolone -0.49897 -0.57458 0.07561 N-methyl-Benzimidazolone -0.48767 -0.56499 0.07732 N-ethyl-Benzimidazolone -0.48121 -0.55999 0.07878 N-propyl-Benzimidazolone -0.47872 -0.55764 0.07892 N-buthyl-Benzimidazolone -0.47855 -0.53083 0.05228 N-isopropyl-Benzimidazolone -0.47818 -0.55650 0.07832 N-isobuthyl-Benzimidazolone -0.47872 -0.55439 0.07567 N-sec buthyl-Benzimidazolone -0.47577 0.55313- 0.07736 N-tert buthyl-Benzimidazolone -0.47377 -0.55156 0.07779
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/368787/