The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. Product Details of 67-51-6, 67-51-6, Name is 3,5-Dimethyl-1H-pyrazole, SMILES is C1=C(C)[NH]N=C1C, in an article , author is Mandal, Debkumar, once mentioned of 67-51-6.
Computation of electrical responsive properties and global reactivity descriptors along the proton transfer co-ordinate of donor-acceptor substituted pyrazole derivatives
Ground and excited-state proton transfer and electrical responsive properties along the proton transfer co-ordinate of four donor-acceptor substituted pyrazole derivatives have been investigated using the density function-based range separated hybrid GGA functional omega B97XD with 6-311G(d) basis. Both intrinsic reaction coordinate (IRC) and distinguished co-ordinate (variation of O-H distance of the enol tautomer) have been chosen as a proton transfer co-ordinate of the titled compounds for comparison. Our study reveals that the various electrical responsive parameters like average polarizability (alpha(av)), first hyperpolarizability (beta(av)) and global reactivity descriptors e.g., chemical hardness (eta), electrophilicity index (omega) along the proton transfer co-ordinate are in conformity with the respective optimum principles. Maximum value of beta(av)is found in the case of nitro substituted pyrazole derivative. Variation of beta(av)along the proton transfer co-ordinate for all compounds have been correlated with the variation of Delta mu f(0)/(S-1-S-0)(3)using two-level approximation and electronic special extent (
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Reference:
Pyrazole – Wikipedia,
,Pyrazoles – an overview | ScienceDirect Topics