SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS

ABSTRACT In this investigation, we was explored solvent influence on the stability and properties of different isomers of Si4H4 molecule in both gas and solution phases. Our calculation was performed at the M062X/Def2-TZVPP level of theory. For solution phase calculations, self-consistent reaction f...

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Autores principales:	Nilchi,Masoomeh, Ghiasi,Reza, Nasab,Esmat Mohammadi
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2019
Materias:	tetrasilacyclobutadiene solvent effect frontier orbitals natural bond analysis (NBO)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104360
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spelling	oai:scielo:S0717-970720190001043602019-04-11SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODSNilchi,MasoomehGhiasi,RezaNasab,Esmat Mohammadi tetrasilacyclobutadiene solvent effect frontier orbitals natural bond analysis (NBO) ABSTRACT In this investigation, we was explored solvent influence on the stability and properties of different isomers of Si4H4 molecule in both gas and solution phases. Our calculation was performed at the M062X/Def2-TZVPP level of theory. For solution phase calculations, self-consistent reaction field (SCRF) approach was used by the polarizable continuum model (PCM). The solvation model applied the radii and non-electrostatic terms of the solvent model density (SMD). The eight selected solvents were Chloroform, o-NitroToluene, CycloHexanone, TetraHydroFuran, n,n-DiMethylFormamide, DiMethylDiSulfide, PropanoNitrile and DiChloroEthane. The stability of the isomers were investigated in both phases and the solvation energy values of them were calculated. Solvent effect on the frontier orbital energy and HOMO-LUMO gap was clarified. The most instance vibration of the most stable isomer was determined and solvent influence on the wavenumber of this vibration was explored. Lastly, natural bond analysis (NBO) was used for the illustration of the Si-Si chemical bonds, strongest interaction and natural atomic charges of the most stable isomer.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.64 n.1 20192019-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104360en10.4067/s0717-97072019000104360
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	tetrasilacyclobutadiene solvent effect frontier orbitals natural bond analysis (NBO)
spellingShingle	tetrasilacyclobutadiene solvent effect frontier orbitals natural bond analysis (NBO) Nilchi,Masoomeh Ghiasi,Reza Nasab,Esmat Mohammadi SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
description	ABSTRACT In this investigation, we was explored solvent influence on the stability and properties of different isomers of Si4H4 molecule in both gas and solution phases. Our calculation was performed at the M062X/Def2-TZVPP level of theory. For solution phase calculations, self-consistent reaction field (SCRF) approach was used by the polarizable continuum model (PCM). The solvation model applied the radii and non-electrostatic terms of the solvent model density (SMD). The eight selected solvents were Chloroform, o-NitroToluene, CycloHexanone, TetraHydroFuran, n,n-DiMethylFormamide, DiMethylDiSulfide, PropanoNitrile and DiChloroEthane. The stability of the isomers were investigated in both phases and the solvation energy values of them were calculated. Solvent effect on the frontier orbital energy and HOMO-LUMO gap was clarified. The most instance vibration of the most stable isomer was determined and solvent influence on the wavenumber of this vibration was explored. Lastly, natural bond analysis (NBO) was used for the illustration of the Si-Si chemical bonds, strongest interaction and natural atomic charges of the most stable isomer.
author	Nilchi,Masoomeh Ghiasi,Reza Nasab,Esmat Mohammadi
author_facet	Nilchi,Masoomeh Ghiasi,Reza Nasab,Esmat Mohammadi
author_sort	Nilchi,Masoomeh
title	SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
title_short	SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
title_full	SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
title_fullStr	SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
title_full_unstemmed	SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS
title_sort	solvent influence on the stability and properties of si4h4 isomers by computational methods
publisher	Sociedad Chilena de Química
publishDate	2019
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104360
work_keys_str_mv	AT nilchimasoomeh solventinfluenceonthestabilityandpropertiesofsi4h4isomersbycomputationalmethods AT ghiasireza solventinfluenceonthestabilityandpropertiesofsi4h4isomersbycomputationalmethods AT nasabesmatmohammadi solventinfluenceonthestabilityandpropertiesofsi4h4isomersbycomputationalmethods
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SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS

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