The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling

Abstract When handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistry calculations; all oblivious to the fact...

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Autores principales:	Gabriel H. L. Munguba, Gabriel A. Urquiza-Carvalho, Frederico T. Silva, Alfredo M. Simas
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9851496e94144e86a19223199550e2f6
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spelling	oai:doaj.org-article:9851496e94144e86a19223199550e2f62021-11-08T10:48:17ZThe complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling10.1038/s41598-021-99525-02045-2322https://doaj.org/article/9851496e94144e86a19223199550e2f62021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-99525-0https://doaj.org/toc/2045-2322Abstract When handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistry calculations; all oblivious to the fact that such a structure is nothing short of just one out of several, sometimes dozens, or even thousands of other stereoisomers. Moreover, coordination chirality, so frequently present in complexes of higher coordination numbers, is another often overlooked property, rarely recognized as such. The Complex Build algorithm advanced in this article has been designed with the purpose of generating starting structures for molecular modeling calculations with full stereochemical control, including stereoisomer complete identification and coordination chirality recognition. Besides being in the chosen correct stereochemistry, the ligands are positioned by the Complex Build algorithm in a very unobstructed and unclogged manner, so that their degrees of freedom do not hinder or even choke one another, something that would otherwise tend to lead to negative force constants after further geometry optimizations by more advanced computational model chemistries. The Complex Build algorithm has been conceived for any metallic center, but at present is targeting primarily lanthanoids whose coordination numbers range mostly from 5 to 12 and often lead to a combinatorial explosion of stereoisomers.Gabriel H. L. MungubaGabriel A. Urquiza-CarvalhoFrederico T. SilvaAlfredo M. SimasNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-24 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Gabriel H. L. Munguba Gabriel A. Urquiza-Carvalho Frederico T. Silva Alfredo M. Simas The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
description	Abstract When handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistry calculations; all oblivious to the fact that such a structure is nothing short of just one out of several, sometimes dozens, or even thousands of other stereoisomers. Moreover, coordination chirality, so frequently present in complexes of higher coordination numbers, is another often overlooked property, rarely recognized as such. The Complex Build algorithm advanced in this article has been designed with the purpose of generating starting structures for molecular modeling calculations with full stereochemical control, including stereoisomer complete identification and coordination chirality recognition. Besides being in the chosen correct stereochemistry, the ligands are positioned by the Complex Build algorithm in a very unobstructed and unclogged manner, so that their degrees of freedom do not hinder or even choke one another, something that would otherwise tend to lead to negative force constants after further geometry optimizations by more advanced computational model chemistries. The Complex Build algorithm has been conceived for any metallic center, but at present is targeting primarily lanthanoids whose coordination numbers range mostly from 5 to 12 and often lead to a combinatorial explosion of stereoisomers.
format	article
author	Gabriel H. L. Munguba Gabriel A. Urquiza-Carvalho Frederico T. Silva Alfredo M. Simas
author_facet	Gabriel H. L. Munguba Gabriel A. Urquiza-Carvalho Frederico T. Silva Alfredo M. Simas
author_sort	Gabriel H. L. Munguba
title	The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
title_short	The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
title_full	The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
title_fullStr	The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
title_full_unstemmed	The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
title_sort	complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9851496e94144e86a19223199550e2f6
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The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling

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