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DFT Stady On Optical Properties Of N-alkyl Benzimidazolone Complex With Cr(II)

Publish Year: 1393
Type: Conference paper
Language: English
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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