coordinative bonds

Dear all,





I am a new user of Marvin and I am trying to calculate pKa for some compounds that containe also coordinative bonds. As for example I would like to follow the hydrolysis of zirconium butoxide butanol which is a dimer and the formula can be estimates as Zr2(OC4H9)8(C4H9OH)2. Is there any posibility to do it with this program?





thank you very much for your time,


Elena

Dear Elene,








Our pKa calculator can not predict acidity constant of metal complexes and can not calculate parameters of hydrolysis.





May be this site can help: http://www.solgel.com/articles/jun02/prehomor2.asp#hydr

Hi,





Thank you very much for your answer.


I am just thinking may be you can recommend me another program that can predict the species of a metal complex as function of pH.





Thank you very much for your time and attention,


Sincerely,


Elena