Studies Based on Molecular Mechanics Theory

2 Studies Based on Molecular Mechanics Theory. - Amino-imino tautomerism in thiazolium-substituted alkylidene-l,l-bisphosphonic acids (11) has been studied by spectroscopy and pKa measurements. The effects of pH, steric and electronic effects on the conversion of amino to imino tautomers (and on the spectra) have been confirmed by molecular mechanics calculations of their optimised molecular geometries and PPP spectra.  

Molecular mechanics (MM) modelling studies have been employed in the conformational analysis and solvation studies of 2-hydroxypentylphosphonates 

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