DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine

Autores
Shariatinia, Zahra; Erben, Mauricio Federico; Della Védova, Carlos Omar
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The hydrogen bonding interactions between adrenaline (Drug) and 3-(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (1-10) for the hydrogen bonding interactions were computed at HF and B3LYP levels of theory with 6-31 G(d) and 6-31 + G(d,p) standard basis sets. The binding energies, ΔE(binding), were obtained from the equation ΔE(binding) = E(complex)- [E(Drug) + E(TMSA)] + BSSE. The most stable forms (complexes 4 and 5) interact through O-H ... N hydrogen bond, with calculated binding energies at B3LYP/6-31G* level equal to-10.93 and-12.84 kcal mol-1, respectively. Other compounds containing N-H ... N (1), N-H ... O (2, 3, 6, 9) and O-H ... O (7, 8 and 10) hydrogen bonds show lower ΔE(binding) values. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated for 17O, 14N and 2H nuclei about 10.0, 4.0-5.0 MHz and 180.0-360.0 kHz, respectively, that are in agreement with the experimental data.
Fil: Shariatinia, Zahra. Amirkabir University Of Technology; Irán
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; Argentina
Materia
Adrenaline
Bsse
Dft Computations
Hydrogen Bonding
Nqr
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/81762
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/81762
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamineShariatinia, ZahraErben, Mauricio FedericoDella Védova, Carlos OmarAdrenalineBsseDft ComputationsHydrogen BondingNqrhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The hydrogen bonding interactions between adrenaline (Drug) and 3-(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (1-10) for the hydrogen bonding interactions were computed at HF and B3LYP levels of theory with 6-31 G(d) and 6-31 + G(d,p) standard basis sets. The binding energies, ΔE(binding), were obtained from the equation ΔE(binding) = E(complex)- [E(Drug) + E(TMSA)] + BSSE. The most stable forms (complexes 4 and 5) interact through O-H ... N hydrogen bond, with calculated binding energies at B3LYP/6-31G* level equal to-10.93 and-12.84 kcal mol-1, respectively. Other compounds containing N-H ... N (1), N-H ... O (2, 3, 6, 9) and O-H ... O (7, 8 and 10) hydrogen bonds show lower ΔE(binding) values. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated for 17O, 14N and 2H nuclei about 10.0, 4.0-5.0 MHz and 180.0-360.0 kHz, respectively, that are in agreement with the experimental data.Fil: Shariatinia, Zahra. Amirkabir University Of Technology; IránFil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; ArgentinaTaylor & Francis Ltd2012-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/81762Shariatinia, Zahra; Erben, Mauricio Federico; Della Védova, Carlos Omar; DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine; Taylor & Francis Ltd; Main Group Chemistry; 11; 4; 6-2012; 275-2841024-1221CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.3233/MGC-120080info:eu-repo/semantics/altIdentifier/url/https://content.iospress.com/articles/main-group-chemistry/mgc080info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:44:52Zoai:ri.conicet.gov.ar:11336/81762instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:44:52.934CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
title DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
spellingShingle DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
Shariatinia, Zahra
Adrenaline
Bsse
Dft Computations
Hydrogen Bonding
Nqr
title_short DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
title_full DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
title_fullStr DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
title_full_unstemmed DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
title_sort DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
dc.creator.none.fl_str_mv Shariatinia, Zahra
Erben, Mauricio Federico
Della Védova, Carlos Omar
author Shariatinia, Zahra
author_facet Shariatinia, Zahra
Erben, Mauricio Federico
Della Védova, Carlos Omar
author_role author
author2 Erben, Mauricio Federico
Della Védova, Carlos Omar
author2_role author
author
dc.subject.none.fl_str_mv Adrenaline
Bsse
Dft Computations
Hydrogen Bonding
Nqr
topic Adrenaline
Bsse
Dft Computations
Hydrogen Bonding
Nqr
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The hydrogen bonding interactions between adrenaline (Drug) and 3-(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (1-10) for the hydrogen bonding interactions were computed at HF and B3LYP levels of theory with 6-31 G(d) and 6-31 + G(d,p) standard basis sets. The binding energies, ΔE(binding), were obtained from the equation ΔE(binding) = E(complex)- [E(Drug) + E(TMSA)] + BSSE. The most stable forms (complexes 4 and 5) interact through O-H ... N hydrogen bond, with calculated binding energies at B3LYP/6-31G* level equal to-10.93 and-12.84 kcal mol-1, respectively. Other compounds containing N-H ... N (1), N-H ... O (2, 3, 6, 9) and O-H ... O (7, 8 and 10) hydrogen bonds show lower ΔE(binding) values. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated for 17O, 14N and 2H nuclei about 10.0, 4.0-5.0 MHz and 180.0-360.0 kHz, respectively, that are in agreement with the experimental data.
Fil: Shariatinia, Zahra. Amirkabir University Of Technology; Irán
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Della Védova, Carlos Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Servicios a la Industria y al Sistema Científico; Argentina
description The hydrogen bonding interactions between adrenaline (Drug) and 3-(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (1-10) for the hydrogen bonding interactions were computed at HF and B3LYP levels of theory with 6-31 G(d) and 6-31 + G(d,p) standard basis sets. The binding energies, ΔE(binding), were obtained from the equation ΔE(binding) = E(complex)- [E(Drug) + E(TMSA)] + BSSE. The most stable forms (complexes 4 and 5) interact through O-H ... N hydrogen bond, with calculated binding energies at B3LYP/6-31G* level equal to-10.93 and-12.84 kcal mol-1, respectively. Other compounds containing N-H ... N (1), N-H ... O (2, 3, 6, 9) and O-H ... O (7, 8 and 10) hydrogen bonds show lower ΔE(binding) values. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated for 17O, 14N and 2H nuclei about 10.0, 4.0-5.0 MHz and 180.0-360.0 kHz, respectively, that are in agreement with the experimental data.
publishDate 2012
dc.date.none.fl_str_mv 2012-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/81762
Shariatinia, Zahra; Erben, Mauricio Federico; Della Védova, Carlos Omar; DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine; Taylor & Francis Ltd; Main Group Chemistry; 11; 4; 6-2012; 275-284
1024-1221
CONICET Digital
CONICET
url http://hdl.handle.net/11336/81762
identifier_str_mv Shariatinia, Zahra; Erben, Mauricio Federico; Della Védova, Carlos Omar; DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine; Taylor & Francis Ltd; Main Group Chemistry; 11; 4; 6-2012; 275-284
1024-1221
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.3233/MGC-120080
info:eu-repo/semantics/altIdentifier/url/https://content.iospress.com/articles/main-group-chemistry/mgc080
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842268694710845440
score 13.13397

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