DFT Stady On Optical Properties Of N-alkyl Benzimidazolone Complex With Cr(II)
Publish place: The National Clean Chemistry Conference
Publish Year: 1393
Type: Conference paper
Language: English
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Document National Code:
NCCHC01_075
Index date: 10 July 2015
DFT Stady On Optical Properties Of N-alkyl Benzimidazolone Complex With Cr(II) abstract
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
DFT Stady On Optical Properties Of N-alkyl Benzimidazolone Complex With Cr(II) authors
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