Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study

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dc.contributor.authorChattaraj, PK
dc.contributor.authorGutierrez Oliva, S
dc.contributor.authorJaque, P
dc.contributor.authorToro Labbe, A
dc.date.accessioned2024-01-10T13:44:00Z
dc.date.available2024-01-10T13:44:00Z
dc.date.issued2003
dc.description.abstractAb initio SCF and DFT(B3LYP) calculations are performed with 6-311G** basis sets for obtaining insights into molecular internal rotations in HXNX (X=O,S), different vibrational modes in water and double proton transfer reaction in (HONO)(2). While chemical reactivity is analyzed in terms of the pro. le of the global reactivity parameters, such as energy, chemical potential, hardness, polarizability, molecular valency and electrophilicity indices, the site selectivity is understood through the variations in local descriptors, such as the Fukui function and atomic valency. Principles of maximum hardness and molecular valency and the minimum polarizability principle are found to be valid in almost all cases. Rotational isomerization reactions can be better characterized by making use of the maximum hardness principle along with Hammond's postulate. Extremum points in electrophilicity during internal rotations, vibrations and chemical reaction can be located from those of chemical potential and hardness. The Fukui function and atomic valency show inverse behaviour in most cases.
dc.fechaingreso.objetodigital2024-05-06
dc.format.extent13 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1080/0026897032000112900
dc.identifier.eissn1362-3028
dc.identifier.issn0026-8976
dc.identifier.urihttps://doi.org/10.1080/0026897032000112900
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/78814
dc.identifier.wosidWOS:000185686500003
dc.information.autorucQuímica;Toro-Labbé A;S/I;99827
dc.issue.numero18
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final2853
dc.pagina.inicio2841
dc.publisherTAYLOR & FRANCIS LTD
dc.revistaMOLECULAR PHYSICS
dc.rightsacceso restringido
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectMINIMUM POLARIZABILITY PRINCIPLE
dc.subjectEXCITED ELECTRONIC STATES
dc.subjectMAXIMUM HARDNESS
dc.subjectFUKUI FUNCTION
dc.subjectHSAB PRINCIPLE
dc.subjectSOFT ACIDS
dc.subjectBASES PRINCIPLE
dc.subjectORBITAL THEORY
dc.subjectENERGY
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleTowards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study
dc.typeartículo
dc.volumen101
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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