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Theoretical NMR investigation of pyrazol and substituted pyrazoles, DNMR and 1H spin-lattice relaxation times | ||
| journal of kerbala university | ||
| Article 1, Volume 1, Issue 0, 2005, Pages 340-350 PDF (0 K) | ||
| Authors | ||
| Naji Abood; Jassim A .AL-Hilfi | ||
| Abstract | ||
| NMR spectra of pyrazole and substituted pyrazoles were theoretically investigation by ab initio at MP2 theory level using 6-31G(d,p) basis sets by TNDO method and were experimentally measured in solutions, and related to the structure . DNMR have been studied in the temperature range -40 to 60 ℃, and 1H spin-lattice relaxation times (T1) were determined by inversion method using 180º-τ-90º sequence and discussed in term of the structure and molecular motions . Keywords : NMR theoretical investigation, ab initio MP2/TNDO,DNMR, spin-lattice relaxation times, pyrazole, substituted pyrazoles | ||
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