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Multinuclear NMR spectra and GIAO/DFT calculations of N-benzylazoles and N-benzylbenzazoles |
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| Authors: | Holzer Wolfgang Castoldi Laura Kyselova Viktoriya Sanz Dionisia Claramunt Rosa M Torralba M Carmen Alkorta Ibon Elguero José |
| Institution: | 1.Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, A-1090, Vienna, Austria ;2.Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey, 9, E-28040, Madrid, Spain ;3.Departamento de Química Inorgánica, Facultad de Ciencias Químicas, UCM, Ciudad Universitaria s/n, E-28040, Madrid, Spain ;4.Instituto de Química Médica, Centro de Química Orgánica “Manuel Lora-Tamayo”, CSIC, Juan de la Cierva, 3, E-28006, Madrid, Spain ; |
| Abstract: | The 1H, 13C, and 15N chemical shifts of almost the whole series of N-benzyl azoles and benzazoles, with the exception of the unknown 1-benzyl-1H-pentazole (10) and the very unstable 2-benzyl-2H-isoindole (12), have been measured. In addition, the X-ray crystal structure of 1-benzyl-1H-indazole (14) was solved (monoclinic, space group P21/n), its geometry being very close to that used for the calculations. The absolute chemical shieldings were calculated at the gauge-independent atomic orbital (GIAO)/Becke, 3-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,p) level and then transformed with very robust empirical equations into chemical shifts of the three nuclei showing an excellent agreement with the 313 experimental values. |
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