Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling
The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of t...
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E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1997 |
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| Umfang: |
11 Ill. 16 |
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| Reproduktion: |
Wiley InterScience Backfile Collection 1832-2000 |
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in: International Journal of Quantum Chemistry - New York, NY : Wiley, 61(1997) vom: Feb., Seite 181-196 |
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volume:61 ; year:1997 ; month:02 ; pages:181-196 ; extent:16 |
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| 520 | |a The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. | ||
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(DE-627)NLEJ162745133 DE-627 ger DE-627 rakwb eng Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling 1997 11 Ill. 16 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 61(1997) vom: Feb., Seite 181-196 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:61 year:1997 month:02 pages:181-196 extent:16 http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 61 1997 2 181-196 16 |
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(DE-627)NLEJ162745133 DE-627 ger DE-627 rakwb eng Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling 1997 11 Ill. 16 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 61(1997) vom: Feb., Seite 181-196 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:61 year:1997 month:02 pages:181-196 extent:16 http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 61 1997 2 181-196 16 |
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(DE-627)NLEJ162745133 DE-627 ger DE-627 rakwb eng Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling 1997 11 Ill. 16 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 61(1997) vom: Feb., Seite 181-196 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:61 year:1997 month:02 pages:181-196 extent:16 http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 61 1997 2 181-196 16 |
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(DE-627)NLEJ162745133 DE-627 ger DE-627 rakwb eng Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling 1997 11 Ill. 16 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 61(1997) vom: Feb., Seite 181-196 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:61 year:1997 month:02 pages:181-196 extent:16 http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 61 1997 2 181-196 16 |
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(DE-627)NLEJ162745133 DE-627 ger DE-627 rakwb eng Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling 1997 11 Ill. 16 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 61(1997) vom: Feb., Seite 181-196 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:61 year:1997 month:02 pages:181-196 extent:16 http://dx.doi.org/10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 61 1997 2 181-196 16 |
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Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling |
| abstract |
The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. |
| abstractGer |
The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. |
| abstract_unstemmed |
The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. The interaction-shaped responses are shown to reflect the chemistry of these surface complexes much better than the corresponding separated reactant quantities; the interaction-dependent coordinate systems are shown to give rise to the most compact description of the relevant CT processes. © 1997 John Wiley & Sons, Inc. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">NLEJ162745133</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230506075450.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">070201s1997 xx |||||o 00| ||eng c</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)NLEJ162745133</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">1997</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="b">11 Ill.</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">16</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">z</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zu</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">The charge response quantities of the Lewis acid (A)-basis (B) reactants, reflecting their actual interaction in A-B, are recommended as tools for diagnosing trends in chemical reactivity. These truly two-reactant quantities preserve the memory of the reaction stimulus generated by the presence of the other reactant and are mainly localized in the reaction region. The Fukui function indices (FFI) of separated and interacting reactants are resolved into the pure charge transfer (CT) and CT-induced polarization (P) components, respectively, and a role of the reactant charge relaxations, accompanying the primary charge displacements on the reaction partner is investigated in more detail. The associated reactant off-diagonal responses are included in the resultant in situ FFI, in addition to the usual reactant diagonal contributions. The new collective populational reference frames reflecting the mutual interaction between reactants are introduced and used to describe the FFI of open and closed (isoelectronic) A-B systems. They include the relaxed normal modes of the reactants, externally decoupled modes from the maximum overlap criterion, and the interreactant coupling modes. Their use in describing the open-and closed-system responses in systems consisting of large reactants is tested by illustrative applications to model chemisorption systems: toluene-[V2O5] and water-[(110)-rutile]. 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