Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path
Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of at...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Zaklika, Jarosław [verfasserIn] Komorowski, Ludwik [verfasserIn] Ordon, Piotr [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2019 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of molecular modeling - Berlin : Springer, 1995, 25(2019), 5 vom: 26. Apr. |
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| Übergeordnetes Werk: |
volume:25 ; year:2019 ; number:5 ; day:26 ; month:04 |
| Links: |
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| DOI / URN: |
10.1007/s00894-019-4029-0 |
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| Katalog-ID: |
SPR007926618 |
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| 100 | 1 | |a Zaklika, Jarosław |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
| 264 | 1 | |c 2019 | |
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| 337 | |a Computermedien |b c |2 rdamedia | ||
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| 520 | |a Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. | ||
| 650 | 4 | |a Reaction fragility spectrum |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Hellmann–Feynman force |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a IRC reaction path |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Reaction force |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Reaction force constant |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Komorowski, Ludwik |e verfasserin |4 aut | |
| 700 | 1 | |a Ordon, Piotr |e verfasserin |4 aut | |
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| 773 | 1 | 8 | |g volume:25 |g year:2019 |g number:5 |g day:26 |g month:04 |
| 856 | 4 | 0 | |u https://dx.doi.org/10.1007/s00894-019-4029-0 |z kostenfrei |3 Volltext |
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35.00 44.42 |
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10.1007/s00894-019-4029-0 doi (DE-627)SPR007926618 (SPR)s00894-019-4029-0-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Zaklika, Jarosław verfasserin aut Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. Reaction fragility spectrum (dpeaa)DE-He213 Hellmann–Feynman force (dpeaa)DE-He213 IRC reaction path (dpeaa)DE-He213 Reaction force (dpeaa)DE-He213 Reaction force constant (dpeaa)DE-He213 Komorowski, Ludwik verfasserin aut Ordon, Piotr verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 25(2019), 5 vom: 26. Apr. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:25 year:2019 number:5 day:26 month:04 https://dx.doi.org/10.1007/s00894-019-4029-0 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 25 2019 5 26 04 |
| spelling |
10.1007/s00894-019-4029-0 doi (DE-627)SPR007926618 (SPR)s00894-019-4029-0-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Zaklika, Jarosław verfasserin aut Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. Reaction fragility spectrum (dpeaa)DE-He213 Hellmann–Feynman force (dpeaa)DE-He213 IRC reaction path (dpeaa)DE-He213 Reaction force (dpeaa)DE-He213 Reaction force constant (dpeaa)DE-He213 Komorowski, Ludwik verfasserin aut Ordon, Piotr verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 25(2019), 5 vom: 26. Apr. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:25 year:2019 number:5 day:26 month:04 https://dx.doi.org/10.1007/s00894-019-4029-0 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 25 2019 5 26 04 |
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10.1007/s00894-019-4029-0 doi (DE-627)SPR007926618 (SPR)s00894-019-4029-0-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Zaklika, Jarosław verfasserin aut Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. Reaction fragility spectrum (dpeaa)DE-He213 Hellmann–Feynman force (dpeaa)DE-He213 IRC reaction path (dpeaa)DE-He213 Reaction force (dpeaa)DE-He213 Reaction force constant (dpeaa)DE-He213 Komorowski, Ludwik verfasserin aut Ordon, Piotr verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 25(2019), 5 vom: 26. Apr. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:25 year:2019 number:5 day:26 month:04 https://dx.doi.org/10.1007/s00894-019-4029-0 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 25 2019 5 26 04 |
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10.1007/s00894-019-4029-0 doi (DE-627)SPR007926618 (SPR)s00894-019-4029-0-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Zaklika, Jarosław verfasserin aut Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. Reaction fragility spectrum (dpeaa)DE-He213 Hellmann–Feynman force (dpeaa)DE-He213 IRC reaction path (dpeaa)DE-He213 Reaction force (dpeaa)DE-He213 Reaction force constant (dpeaa)DE-He213 Komorowski, Ludwik verfasserin aut Ordon, Piotr verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 25(2019), 5 vom: 26. Apr. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:25 year:2019 number:5 day:26 month:04 https://dx.doi.org/10.1007/s00894-019-4029-0 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 25 2019 5 26 04 |
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10.1007/s00894-019-4029-0 doi (DE-627)SPR007926618 (SPR)s00894-019-4029-0-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Zaklika, Jarosław verfasserin aut Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. Reaction fragility spectrum (dpeaa)DE-He213 Hellmann–Feynman force (dpeaa)DE-He213 IRC reaction path (dpeaa)DE-He213 Reaction force (dpeaa)DE-He213 Reaction force constant (dpeaa)DE-He213 Komorowski, Ludwik verfasserin aut Ordon, Piotr verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 25(2019), 5 vom: 26. Apr. (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:25 year:2019 number:5 day:26 month:04 https://dx.doi.org/10.1007/s00894-019-4029-0 kostenfrei Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE 44.42 ASE AR 25 2019 5 26 04 |
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Zaklika, Jarosław @@aut@@ Komorowski, Ludwik @@aut@@ Ordon, Piotr @@aut@@ |
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Zaklika, Jarosław |
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Zaklika, Jarosław ddc 540 bkl 35.00 bkl 44.42 misc Reaction fragility spectrum misc Hellmann–Feynman force misc IRC reaction path misc Reaction force misc Reaction force constant Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
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540 ASE 35.00 bkl 44.42 bkl Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path Reaction fragility spectrum (dpeaa)DE-He213 Hellmann–Feynman force (dpeaa)DE-He213 IRC reaction path (dpeaa)DE-He213 Reaction force (dpeaa)DE-He213 Reaction force constant (dpeaa)DE-He213 |
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ddc 540 bkl 35.00 bkl 44.42 misc Reaction fragility spectrum misc Hellmann–Feynman force misc IRC reaction path misc Reaction force misc Reaction force constant |
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ddc 540 bkl 35.00 bkl 44.42 misc Reaction fragility spectrum misc Hellmann–Feynman force misc IRC reaction path misc Reaction force misc Reaction force constant |
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Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
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Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
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Zaklika, Jarosław |
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Zaklika, Jarosław Komorowski, Ludwik Ordon, Piotr |
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Zaklika, Jarosław |
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10.1007/s00894-019-4029-0 |
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evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
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Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
| abstract |
Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. |
| abstractGer |
Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. |
| abstract_unstemmed |
Abstract The computational fragility spectra of atoms on the reaction path are presented for a selection of canonical processes represented by an amino group rotation around the (X)HC–NH(Y) bond (X = O, S; Y=H, $ CH_{3} $). Calculated spectra are found to very accurately describe the variation of atomic valence. Significant linear correlation is also demonstrated between the Wiberg bond indices and the corresponding elements of the connectivity matrix, instrumental for calculation of the spectra. Demonstrated atomic fragility spectra contain rich and subtle information on the variation of the bonding status of all atoms, including the weak interacting individual hydrogens. Correlation with the atomic valences confirm the earlier finding that the spectra contain a picture of the electron density flow upon a reaction. |
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5 |
| title_short |
Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
| url |
https://dx.doi.org/10.1007/s00894-019-4029-0 |
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| author2 |
Komorowski, Ludwik Ordon, Piotr |
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Komorowski, Ludwik Ordon, Piotr |
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188861203 |
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c |
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| doi_str |
10.1007/s00894-019-4029-0 |
| up_date |
2024-07-03T16:11:02.297Z |
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1803574902571139072 |
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| score |
7.400483 |