- 作者: --
- 作者服務機構: Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
- 中文摘要: The direct implementation of GIAO and CSGT methods for calculation of 13C isotropic shielding constants of fully protonated forms of six tripodal tetraamine ligands tren, pee, ppe, tpt, epb and ppb at the Hartree-Fock level of theory are presented. The shielding constants were determined using hybrid methods (including a mixture of Hartree-Fock exchange and DFT exchange-correlation) and are close to the experimental data. A splayed-like conformation was considered for fully protonated forms of all ligands, and it was confirmed that this is the most stable conformation for the latter form of such ligands. A good linear correlation between the calculated chemical shielding at gas-phase and experimental shift values in D2O solution was obtained.
- 英文摘要: --
- 中文關鍵字: NMR; Ab initio; DFT; 13Carbon; GIAO and CSGT; Tripodal tetraamines.
- 英文關鍵字: --