What is it about?
This paper gives the results of First-principles study on phenyl imidazole using the software Quantum Espresso.
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Why is it important?
Structure of 2-Phenyl-1H-Imidazole has been studied using first-principles. The structural parameters have been compared with the x-ray data available in the literature. Unit cell is orthorhombic having four molecules. Molecules are linked to each other through hydrogen bonds. Lattice parameters are a=9.7Å, b=16.35Å and c=5.9Å. Electronic density of states (EDOS) have been calculated which gives a value of 2.22eV as the band gap. Keywords: Electronic structure; Dielectric constant; First-principles; Phonons.
Perspectives
Imidazole is an amphoteric aromatic heterocycle, classified as a diazole and as an alkaloid. Derivatives of imidazole are called as imidazoles. Imidazole is incorporated into many important biological molecules. It has become an important part of many pharmaceuticals. Synthetic imidazoles are present in many fungicides and antifungal, antiprotozoal, and antihypertensive medications. Imidazole is part of the theophylline molecule, found in tea leaves and coffee beans, that stimulates the central nervous system. It is present in the anticancer medication mercaptopurine, which combats leukemia by interfering with DNA activities.
Dr Sreepad H R
Government College (Autonomous), Mandya, India
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This page is a summary of: First-principles study of structure and electronic properties of phenyl imidazole, January 2013, American Institute of Physics,
DOI: 10.1063/1.4791281.
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