Tautomerism and Intramolecular Hydrogen Bond Investigation in ۱,۳-di(۲-pyridinyl)-۱,۳-propanedione; Parameters Affecting the Strength of Hydrogen Bonds

Due to significance of intramolecular hydrogen bonds, key parameters for estimating strength of thesebonds and the influence of substituent groups on their strength have been examined in DPPD β-diketonecompound by DFT, Atoms in Molecules (AIM), and Natural Bond Orbital (NBO) analysis, besides thespectroscopic experimental data.

کلیدواژه ها:

Tautomeric analyses ، Intramolecular hydrogen bond ، β-diketone ، Density Functional Theory