ISSN: 1813-0410

Author : A .AL-Hilfi, Jassim

Theoretical NMR investigation of pyrazol and substituted pyrazoles, DNMR and 1H spin-lattice relaxation times

Naji Abood; Jassim A .AL-Hilfi

journal of kerbala university, Volume 1, Issue 0, Pages 340-350

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