Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory

Detalhes bibliográficos
Autor(a) principal: Malaspina,Thaciana
Data de Publicação: 2008
Outros Autores: Coutinho,Kaline, Canuto,Sylvio
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532008000200017
Resumo: The n<FONT FACE=Symbol>®p</FONT>* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.
id SBQ-2_a083da6ef2ad5a5eed79d7f3143211b4
oai_identifier_str oai:scielo:S0103-50532008000200017
network_acronym_str SBQ-2
network_name_str Journal of the Brazilian Chemical Society (Online)
repository_id_str
spelling Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theorysequential QM/MMelectronic transitionsolvent effectsformaldehydeTD-DFTThe n<FONT FACE=Symbol>®p</FONT>* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.Sociedade Brasileira de Química2008-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532008000200017Journal of the Brazilian Chemical Society v.19 n.2 2008reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532008000200017info:eu-repo/semantics/openAccessMalaspina,ThacianaCoutinho,KalineCanuto,Sylvioeng2008-04-08T00:00:00Zoai:scielo:S0103-50532008000200017Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2008-04-08T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
title Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
spellingShingle Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
Malaspina,Thaciana
sequential QM/MM
electronic transition
solvent effects
formaldehyde
TD-DFT
title_short Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
title_full Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
title_fullStr Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
title_full_unstemmed Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
title_sort Analyzing the n®p* electronic transition of formaldehyde in water: a sequential Monte Carlo/time-dependent density functional theory
author Malaspina,Thaciana
author_facet Malaspina,Thaciana
Coutinho,Kaline
Canuto,Sylvio
author_role author
author2 Coutinho,Kaline
Canuto,Sylvio
author2_role author
author
dc.contributor.author.fl_str_mv Malaspina,Thaciana
Coutinho,Kaline
Canuto,Sylvio
dc.subject.por.fl_str_mv sequential QM/MM
electronic transition
solvent effects
formaldehyde
TD-DFT
topic sequential QM/MM
electronic transition
solvent effects
formaldehyde
TD-DFT
description The n<FONT FACE=Symbol>®p</FONT>* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.
publishDate 2008
dc.date.none.fl_str_mv 2008-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532008000200017
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532008000200017
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532008000200017
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Journal of the Brazilian Chemical Society v.19 n.2 2008
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
_version_ 1750318168618827776

Registros relacionados