A D FT Study of Solvati on Effects and NBO Analysis on the Ta utomerism of ۳-su bstituted ۱H-pyrazol-۵(۴H)-one

Heter oaromatic c ompounds have attracte d considerab le attention in the desi gn of biologically active molecules and advan ced organic materials [۱]. Hence, a practical method fo r the preparation of su ch compoun ds is of gre at interest in synthetic organic ch emistry. Pyr azole and it s derivatives, a class of well known nitrogen co ntaining het erocyclic compounds, o ccupy an important position in medicinal and pesticide c hemistry with having a wide range of bioactivities suc h as antimicrobial [۲], anticancer [۳], anti-inflammatory [۴], antidepressant,۵an ticonvulsant [۵] etc. I n this artic le we studied tautomerism of five ۳-substituted ۱H-py razol-۵(۴H) -one ring in the gas phase and ۳ solution using polarisable continuum metho d (PCM) at the B۳LYP/ ۶-۳۱++G(d, p) level of th eory.

کلیدواژه ها:

۳-Substituted ۱H-pyrazol-۵( ۴H)-one ، DFT study ، Tautomerism ، Dipole mom ent.