Synthesis, Crystal Structure and Quantum Chemistry Calculation of 2-(2-benzimidazlyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-3-oxide-1-oxy

Abstract

Abstract:

The present paper describes the synthesis and crystal structure of 2-(2-benzimidazlyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-3-oxide-1-oxy (NITBzImH). The crystal structure was determined by X-ray single crystal diffraction technique. The crystal belongs to orthohombic system with space group Pbca. The unit cell parameter are:a=0.87446(4), b=1.55600(8), c=2.01139(1)nm, a=β=γ=90°,Z=8, V=2.7368(2)nm³, R=0.0478, wR=0.1101. The spin density distribution has been calculated by DFT method. It is confirmed that the spin density mainly distributes to N-O and of the radical.

Key words: Radical, Crystal Structure, Spin Density

CLC Number:

O614

TrendMD:

LIU Zhi-Liang, ZHAO Bin, JIANG Zong-Hui, YAN Shi-Ping. Synthesis, Crystal Structure and Quantum Chemistry Calculation of 2-(2-benzimidazlyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-3-oxide-1-oxy[J]. Chem. J. Chinese Universities, 2001, 22(S1): 5.

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Synthesis, Crystal Structure and Quantum Chemistry Calculation of 2-(2-benzimidazlyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-3-oxide-1-oxy

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