Relation between topology and stability of bent titanocenes | Zendy

Hugo Santos | Zendy; Daniel de Lima Pontes | Zendy; Caio Lima Firme | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Relation between topology and stability of bent titanocenes

Author(s) -

Hugo Santos,

Daniel de Lima Pontes,

Caio Lima Firme

Publication year - 2013

Publication title -

journal of molecular modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.363

H-Index - 69

eISSN - 1610-2940

pISSN - 0948-5023

DOI - 10.1007/s00894-013-1817-9

Subject(s) - bent molecular geometry , cyclopentadienyl complex , chemistry , stability (learning theory) , relation (database) , catalysis , delocalized electron , topology (electrical circuits) , ring (chemistry) , computational chemistry , mathematics , combinatorics , computer science , organic chemistry , data mining , machine learning

Bent metallocenes are a class of organometallic compounds that are widely used as catalysts in olefin polymerization procedures. We found a linear relation between the relative stability of bent titanocenes and the average delocalization index (DI) for Ti-C (from the cyclopentadienyl ring) atomic pairs within the evaluated compounds. As a consequence, the stability of the bent titanocenes can be estimated from their topologies. However, secondary interactions between the ligands of some of the bent titanocenes reduce the coefficient of determination for the average DI-stability relation.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research