Relation between topology and stability of bent titanocenes

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 pa...

ver descrição completa

Na minha lista:
Detalhes bibliográficos
Principais autores: Santos, Hugo Felix Lima dos, Pontes, Daniel de Lima, Firme, Caio Lima
Formato: article
Idioma:English
Publicado em: Springer
Assuntos:
QTAIM
DFT
Bent titanocene
Stability
Delocalization index
Endereço do item:https://repositorio.ufrn.br/jspui/handle/123456789/29215
Tags: Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
id ri-123456789-29215
record_format dspace
spelling ri-123456789-292152021-02-15T19:28:46Z Relation between topology and stability of bent titanocenes Santos, Hugo Felix Lima dos Pontes, Daniel de Lima Firme, Caio Lima QTAIM DFT Bent titanocene Stability Delocalization index 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. 2020-06-10T03:53:06Z 2020-06-10T03:53:06Z 2013-04-05 article SANTOS, Hugo Felix Lima dos; PONTES, Daniel de Lima; FIRME, Caio Lima. Relation between topology and stability of bent titanocenes. Journal Of Molecular Modeling, [s. l.], v. 19, n. 8, p. 2955-2964, 2013. ISSN 0948-5023 versão online. DOI https://doi.org/10.1007/s00894-013-1817-9. Disponível em: https://link.springer.com/article/10.1007%2Fs00894-013-1817-9. Acesso em: 09 jun. 2020. 1610-2940 (print), 0948-5023 (online) https://repositorio.ufrn.br/jspui/handle/123456789/29215 10.1007/s00894-013-1817-9 en Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ application/pdf Springer
institution Repositório Institucional
collection RI - UFRN
language English
topic QTAIM
DFT
Bent titanocene
Stability
Delocalization index
spellingShingle QTAIM
DFT
Bent titanocene
Stability
Delocalization index
Santos, Hugo Felix Lima dos
Pontes, Daniel de Lima
Firme, Caio Lima
Relation between topology and stability of bent titanocenes
description 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.
format article
author Santos, Hugo Felix Lima dos
Pontes, Daniel de Lima
Firme, Caio Lima
author_facet Santos, Hugo Felix Lima dos
Pontes, Daniel de Lima
Firme, Caio Lima
author_sort Santos, Hugo Felix Lima dos
title Relation between topology and stability of bent titanocenes
title_short Relation between topology and stability of bent titanocenes
title_full Relation between topology and stability of bent titanocenes
title_fullStr Relation between topology and stability of bent titanocenes
title_full_unstemmed Relation between topology and stability of bent titanocenes
title_sort relation between topology and stability of bent titanocenes
publisher Springer
publishDate 2020
url https://repositorio.ufrn.br/jspui/handle/123456789/29215
work_keys_str_mv AT santoshugofelixlimados relationbetweentopologyandstabilityofbenttitanocenes
AT pontesdanieldelima relationbetweentopologyandstabilityofbenttitanocenes
AT firmecaiolima relationbetweentopologyandstabilityofbenttitanocenes
_version_ 1773967476906786816

Registros relacionados