DFT-steric-based energy decomposition analysis of intermolecular interactions

Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Fang, Dong [verfasserIn] Piquemal, Jean-Philip Liu, Shubin Cisneros, G. Andrés

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2014

Schlagwörter:	DFT steric CSOV QTAIM

Anmerkung:	© Springer-Verlag Berlin Heidelberg 2014

Übergeordnetes Werk:	Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 133(2014), 5 vom: 08. Apr.
Übergeordnetes Werk:	volume:133 ; year:2014 ; number:5 ; day:08 ; month:04

Links:	Volltext

DOI / URN:	10.1007/s00214-014-1484-7

Katalog-ID:	SPR002070898

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520			\|a Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems.
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912			\|a GBV_ILN_602
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allfields	10.1007/s00214-014-1484-7 doi (DE-627)SPR002070898 (SPR)s00214-014-1484-7-e DE-627 ger DE-627 rakwb eng Fang, Dong verfasserin aut DFT-steric-based energy decomposition analysis of intermolecular interactions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. DFT steric (dpeaa)DE-He213 CSOV (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Piquemal, Jean-Philip aut Liu, Shubin aut Cisneros, G. Andrés aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 133(2014), 5 vom: 08. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:133 year:2014 number:5 day:08 month:04 https://dx.doi.org/10.1007/s00214-014-1484-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2056 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 AR 133 2014 5 08 04
spelling	10.1007/s00214-014-1484-7 doi (DE-627)SPR002070898 (SPR)s00214-014-1484-7-e DE-627 ger DE-627 rakwb eng Fang, Dong verfasserin aut DFT-steric-based energy decomposition analysis of intermolecular interactions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. DFT steric (dpeaa)DE-He213 CSOV (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Piquemal, Jean-Philip aut Liu, Shubin aut Cisneros, G. Andrés aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 133(2014), 5 vom: 08. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:133 year:2014 number:5 day:08 month:04 https://dx.doi.org/10.1007/s00214-014-1484-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2056 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 AR 133 2014 5 08 04
allfields_unstemmed	10.1007/s00214-014-1484-7 doi (DE-627)SPR002070898 (SPR)s00214-014-1484-7-e DE-627 ger DE-627 rakwb eng Fang, Dong verfasserin aut DFT-steric-based energy decomposition analysis of intermolecular interactions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. DFT steric (dpeaa)DE-He213 CSOV (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Piquemal, Jean-Philip aut Liu, Shubin aut Cisneros, G. Andrés aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 133(2014), 5 vom: 08. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:133 year:2014 number:5 day:08 month:04 https://dx.doi.org/10.1007/s00214-014-1484-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2056 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 AR 133 2014 5 08 04
allfieldsGer	10.1007/s00214-014-1484-7 doi (DE-627)SPR002070898 (SPR)s00214-014-1484-7-e DE-627 ger DE-627 rakwb eng Fang, Dong verfasserin aut DFT-steric-based energy decomposition analysis of intermolecular interactions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. DFT steric (dpeaa)DE-He213 CSOV (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Piquemal, Jean-Philip aut Liu, Shubin aut Cisneros, G. Andrés aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 133(2014), 5 vom: 08. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:133 year:2014 number:5 day:08 month:04 https://dx.doi.org/10.1007/s00214-014-1484-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2056 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 AR 133 2014 5 08 04
allfieldsSound	10.1007/s00214-014-1484-7 doi (DE-627)SPR002070898 (SPR)s00214-014-1484-7-e DE-627 ger DE-627 rakwb eng Fang, Dong verfasserin aut DFT-steric-based energy decomposition analysis of intermolecular interactions 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. DFT steric (dpeaa)DE-He213 CSOV (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Piquemal, Jean-Philip aut Liu, Shubin aut Cisneros, G. Andrés aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 133(2014), 5 vom: 08. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:133 year:2014 number:5 day:08 month:04 https://dx.doi.org/10.1007/s00214-014-1484-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2056 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 AR 133 2014 5 08 04
language	English
source	Enthalten in Theoretical chemistry accounts 133(2014), 5 vom: 08. Apr. volume:133 year:2014 number:5 day:08 month:04
sourceStr	Enthalten in Theoretical chemistry accounts 133(2014), 5 vom: 08. Apr. volume:133 year:2014 number:5 day:08 month:04
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	DFT steric CSOV QTAIM
isfreeaccess_bool	false
container_title	Theoretical chemistry accounts
authorswithroles_txt_mv	Fang, Dong @@aut@@ Piquemal, Jean-Philip @@aut@@ Liu, Shubin @@aut@@ Cisneros, G. Andrés @@aut@@
publishDateDaySort_date	2014-04-08T00:00:00Z
hierarchy_top_id	25490971X
id	SPR002070898
language_de	englisch
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author	Fang, Dong
spellingShingle	Fang, Dong misc DFT steric misc CSOV misc QTAIM DFT-steric-based energy decomposition analysis of intermolecular interactions
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topic_title	DFT-steric-based energy decomposition analysis of intermolecular interactions DFT steric (dpeaa)DE-He213 CSOV (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213
topic	misc DFT steric misc CSOV misc QTAIM
topic_unstemmed	misc DFT steric misc CSOV misc QTAIM
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format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
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title	DFT-steric-based energy decomposition analysis of intermolecular interactions
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title_full	DFT-steric-based energy decomposition analysis of intermolecular interactions
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author_browse	Fang, Dong Piquemal, Jean-Philip Liu, Shubin Cisneros, G. Andrés
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author-letter	Fang, Dong
doi_str_mv	10.1007/s00214-014-1484-7
title_sort	dft-steric-based energy decomposition analysis of intermolecular interactions
title_auth	DFT-steric-based energy decomposition analysis of intermolecular interactions
abstract	Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. © Springer-Verlag Berlin Heidelberg 2014
abstractGer	Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. © Springer-Verlag Berlin Heidelberg 2014
abstract_unstemmed	Abstract Application of a novel energy decomposition analysis (EDA) based on the recently introduced density functional theory (DFT) steric analysis is presented. The method is compared with results from the constrained space orbital variations (CSOV) and Bader’s quantum theory of atoms in molecules (QTAIM) topological analysis. These two analyses explain the driving forces for the formation of dimers from different perspectives. The components of the DFT steric analysis are shown to have good linear relationships with the total interaction energy for hydrogen-bonding dimers. It is observed that some components from the new EDA method, such as steric energy, favor the formation of dimers. Moreover, comparison of the different contributions between CSOV and the DFT steric analysis provides additional insights into the physical meaning of the respective components. In addition to the total interaction energy, DFT steric energy has been found to correlate with the electron density at critical points from QTAIM analysis in different patterns for different molecular systems, which qualitatively accounts for the linear relationships between the steric and total interaction energy. The DFT steric energy is found to represent effects arising from the spatial arrangement of the electron density when dimers form, reminiscent of the steric effects invoked in chemical systems. © Springer-Verlag Berlin Heidelberg 2014
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container_issue	5
title_short	DFT-steric-based energy decomposition analysis of intermolecular interactions
url	https://dx.doi.org/10.1007/s00214-014-1484-7
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author2	Piquemal, Jean-Philip Liu, Shubin Cisneros, G. Andrés
author2Str	Piquemal, Jean-Philip Liu, Shubin Cisneros, G. Andrés
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doi_str	10.1007/s00214-014-1484-7
up_date	2024-07-04T01:41:52.372Z
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DFT-steric-based energy decomposition analysis of intermolecular interactions

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