BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES

In this article, a theoretical study of molecular properties of small cyclic systems is presented. Through the calculations performed at the B3LYP/6-311++G(d,p) level of theory, the optimized geometries of the C3H6-HCF3, C2H4O-HCF3 and C2H4S-HCF3 hydrogen-bonded complexes were determined. By analyzi...

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Autor principal: Oliveira,B.G
Lenguaje:English
Publicado: Sociedad Chilena de Química 2011
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Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000100018
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spelling oai:scielo:S0717-970720110001000182011-06-17BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXESOliveira,B.G Blue-shifting homocyclic heterocyclic complexes B3LYP QTAIM In this article, a theoretical study of molecular properties of small cyclic systems is presented. Through the calculations performed at the B3LYP/6-311++G(d,p) level of theory, the optimized geometries of the C3H6-HCF3, C2H4O-HCF3 and C2H4S-HCF3 hydrogen-bonded complexes were determined. By analyzing the structural parameters, it was observed a contraction of the C-H bond length of the fluoroform (HCF3). As such, the examination of the harmonic infrared spectrum accused the existence of a blue-shift effect in this bond, once its stretch frequency is displaced to upward values accompanied by a significant diminishing on the absorption intensity. In the purpose to comprehend this vibrational phenomenon, topological parameters computed at the light of the Quantum Theory of Atoms in Molecules (QTAIM) were also used. An interesting aspect is the non-linearity deviation on the hydrogen bonds (O…H) and (S…H) due to the formation of a secondary interaction (Hα…Fφ) between the fluoride (Fφ) of fluoroform and the axial hydrogen atoms (Hα) of the heterocyclic structures.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.56 n.1 20112011-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000100018en10.4067/S0717-97072011000100018
institution Scielo Chile
collection Scielo Chile
language English
topic Blue-shifting
homocyclic
heterocyclic
complexes
B3LYP
QTAIM
spellingShingle Blue-shifting
homocyclic
heterocyclic
complexes
B3LYP
QTAIM
Oliveira,B.G
BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
description In this article, a theoretical study of molecular properties of small cyclic systems is presented. Through the calculations performed at the B3LYP/6-311++G(d,p) level of theory, the optimized geometries of the C3H6-HCF3, C2H4O-HCF3 and C2H4S-HCF3 hydrogen-bonded complexes were determined. By analyzing the structural parameters, it was observed a contraction of the C-H bond length of the fluoroform (HCF3). As such, the examination of the harmonic infrared spectrum accused the existence of a blue-shift effect in this bond, once its stretch frequency is displaced to upward values accompanied by a significant diminishing on the absorption intensity. In the purpose to comprehend this vibrational phenomenon, topological parameters computed at the light of the Quantum Theory of Atoms in Molecules (QTAIM) were also used. An interesting aspect is the non-linearity deviation on the hydrogen bonds (O…H) and (S…H) due to the formation of a secondary interaction (Hα…Fφ) between the fluoride (Fφ) of fluoroform and the axial hydrogen atoms (Hα) of the heterocyclic structures.
author Oliveira,B.G
author_facet Oliveira,B.G
author_sort Oliveira,B.G
title BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
title_short BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
title_full BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
title_fullStr BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
title_full_unstemmed BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
title_sort blue-shifting hydrogen bonds and secondary interactions in the c3h6…hcf3, c2h4o…hcf3 and c2h4s…hcf3 cyclic complexes
publisher Sociedad Chilena de Química
publishDate 2011
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000100018
work_keys_str_mv AT oliveirabg blueshiftinghydrogenbondsandsecondaryinteractionsinthec3h68230hcf3c2h4o8230hcf3andc2h4s8230hcf3cycliccomplexes
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