Density Functional Theory and Experimental Study: Of DIOSPYRIN and 8-HYDROXYDIOSPYRIN
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Bester Preis: € 53,34 (vom 01.07.2019)1
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Density Functional Theory and Experimental Study : Of DIOSPYRIN and 8-HYDROXYDIOSPYRIN (2019)
~EN PB NWISBN: 9783330335295 bzw. 3330335297, vermutlich in Englisch, LAP Lambert Academic Publishing Jun 2019, Taschenbuch, neu.
Lieferung aus: Deutschland, Versandkostenfrei.
Von Händler/Antiquariat, AHA-BUCH GmbH [51283250], Einbeck, Germany.
Neuware - Comprehensive theoretical and experimental studies of a natural product, 8- hydroxyisodiospyrin (HDO) and Diospyrin (DO) have been carried out. A proper computational model was developed, based on correlation of experimental and theoretical data, for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO and DO. First of all the exact structure of HDO and DO are confirmed from the nice validation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) at B3LYP/6-31G level is employed for all theoretical simulations. The experimental and predicted IR and UVvis spectra [B3LYP/6-31+G (d, p) level of theory] have excellent correlation. Intermolecular non-covalent interaction of HDO and DO with different atmospheric gases such as NH3, CO2, CO, H2O are investigated through geometrical counterpoise (gCP) and dispersion correction for DFT (DFT-D3) i.e., B3LYP-gCP-D3/6-31G method. Furthermore, the inter-molecular interaction was supported by geometrical parameters, electronic properties, thermodynamic parameters, and charge analysis. 100 pp. Englisch.
Von Händler/Antiquariat, AHA-BUCH GmbH [51283250], Einbeck, Germany.
Neuware - Comprehensive theoretical and experimental studies of a natural product, 8- hydroxyisodiospyrin (HDO) and Diospyrin (DO) have been carried out. A proper computational model was developed, based on correlation of experimental and theoretical data, for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO and DO. First of all the exact structure of HDO and DO are confirmed from the nice validation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) at B3LYP/6-31G level is employed for all theoretical simulations. The experimental and predicted IR and UVvis spectra [B3LYP/6-31+G (d, p) level of theory] have excellent correlation. Intermolecular non-covalent interaction of HDO and DO with different atmospheric gases such as NH3, CO2, CO, H2O are investigated through geometrical counterpoise (gCP) and dispersion correction for DFT (DFT-D3) i.e., B3LYP-gCP-D3/6-31G method. Furthermore, the inter-molecular interaction was supported by geometrical parameters, electronic properties, thermodynamic parameters, and charge analysis. 100 pp. Englisch.
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Symbolbild
Density Functional Theory and Experimental Study - Of DIOSPYRIN and 8-HYDROXYDIOSPYRIN
~EN PB NWISBN: 9783330335295 bzw. 3330335297, vermutlich in Englisch, LAP Lambert Academic Publishing, Taschenbuch, neu.
Lieferung aus: Deutschland, Versandkostenfrei.
Density Functional Theory and Experimental Study: Comprehensive theoretical and experimental studies of a natural product, 8- hydroxyisodiospyrin (HDO) and Diospyrin (DO) have been carried out. A proper computational model was developed, based on correlation of experimental and theoretical data, for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO and DO. First of all the exact structure of HDO and DO are confirmed from the nice validation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) at B3LYP/6-31G level is employed for all theoretical simulations. The experimental and predicted IR and UVvis spectra [B3LYP/6-31+G (d, p) level of theory] have excellent correlation. Intermolecular non-covalent interaction of HDO and DO with different atmospheric gases such as NH3, CO2, CO, H2O are investigated through geometrical counterpoise (gCP) and dispersion correction for DFT (DFT-D3) i.e., B3LYP-gCP-D3/6-31G method. Furthermore, the inter-molecular interaction was supported by geometrical parameters, electronic properties, thermodynamic parameters, and charge analysis. Englisch, Taschenbuch.
Density Functional Theory and Experimental Study: Comprehensive theoretical and experimental studies of a natural product, 8- hydroxyisodiospyrin (HDO) and Diospyrin (DO) have been carried out. A proper computational model was developed, based on correlation of experimental and theoretical data, for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO and DO. First of all the exact structure of HDO and DO are confirmed from the nice validation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) at B3LYP/6-31G level is employed for all theoretical simulations. The experimental and predicted IR and UVvis spectra [B3LYP/6-31+G (d, p) level of theory] have excellent correlation. Intermolecular non-covalent interaction of HDO and DO with different atmospheric gases such as NH3, CO2, CO, H2O are investigated through geometrical counterpoise (gCP) and dispersion correction for DFT (DFT-D3) i.e., B3LYP-gCP-D3/6-31G method. Furthermore, the inter-molecular interaction was supported by geometrical parameters, electronic properties, thermodynamic parameters, and charge analysis. Englisch, Taschenbuch.
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Density Functional Theory and Experimental Study - Of DIOSPYRIN and 8-HYDROXYDIOSPYRIN (2019)
~EN PB NWISBN: 9783330335295 bzw. 3330335297, vermutlich in Englisch, 100 Seiten, LAP Lambert Academic Publishing, Taschenbuch, neu.
Lieferung aus: Deutschland, Versandkosten nach: Deutschland, Versandkostenfrei.
Von Händler/Antiquariat, Syndikat Buchdienst, [4235284].
Die Beschreibung dieses Angebotes ist von geringer Qualität oder in einer Fremdsprache. Trotzdem anzeigen
Von Händler/Antiquariat, Syndikat Buchdienst, [4235284].
Die Beschreibung dieses Angebotes ist von geringer Qualität oder in einer Fremdsprache. Trotzdem anzeigen
4
Density Functional Theory and Experimental Study: Of DIOSPYRIN and 8-HYDROXYDIOSPYRIN (2019)
EN PB NWISBN: 9783330335295 bzw. 3330335297, in Englisch, 100 Seiten, LAP LAMBERT Academic Publishing, Taschenbuch, neu.
Lieferung aus: Deutschland, Versandfertig in 1 - 2 Werktagen, Versandkostenfrei. Tatsächliche Versandkosten können abweichen.
Von Händler/Antiquariat, M & L aus Deutschland.
Die Beschreibung dieses Angebotes ist von geringer Qualität oder in einer Fremdsprache. Trotzdem anzeigen
Von Händler/Antiquariat, M & L aus Deutschland.
Die Beschreibung dieses Angebotes ist von geringer Qualität oder in einer Fremdsprache. Trotzdem anzeigen
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