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A survey of hydrogen bonding in imidazole and its 4-nitro derivative by ab initio and DFT calculations of chemical shielding

Tafazzoli, M ; Sharif University of Technology | 2006

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  1. Type of Document: Article
  2. DOI: 10.1016/j.cplett.2006.09.089
  3. Publisher: 2006
  4. Abstract:
  5. Using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods at gauge invariant atomic orbital (GIAO) condition, chemical shielding of 13C and 15N nuclei of imidazole and its 4-nitro derivative at different temperatures were calculated. Since we have used the realized structures determined by X-ray and neutron diffraction methods, accuracy of calculated results is improved. By partially optimization of structures of 4-nitroimidazole, determined by X-ray crystallography, the obtained results of these structures are also better than nonoptimized structures. Additionally, we have obtained an optimized geometry for hydrogen bond in structures mentioned above. © 2006 Elsevier B.V. All rights reserved
  6. Keywords:
  7. Atomic physics ; Molecular structure ; Nitrogen compounds ; Optimization ; Probability density function ; X ray crystallography ; Chemical shielding ; Gauge invariant atomic orbital (GIAO) ; Restricted Hartree-Fock (RHF) ; Hydrogen bonds
  8. Source: Chemical Physics Letters ; Volume 431, Issue 4-6 , 2006 , Pages 421-427 ; 00092614 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0009261406014503