Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule

SVOBODOVÁ VAŘEKOVÁ, Radka, Zuzana JIROUŠKOVÁ, Jakub VANĚK, Šimon SUCHOMEL a Jaroslav KOČA. Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule. Online. International Journal of Molecular Sciences. Basel, Switzerland: MDPI Center, 2007, roč. 2007, č. 8, s. 572-582. ISSN 1422-0067. [citováno 2024-04-24]

Základní údaje

• Originální název: Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule
• Název česky: Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule
• Autoři: SVOBODOVÁ VAŘEKOVÁ, Radka (203 Česká republika, domácí), Zuzana JIROUŠKOVÁ (203 Česká republika, domácí), Jakub VANĚK (203 Česká republika), Šimon SUCHOMEL (203 Česká republika, domácí) a Jaroslav KOČA (203 Česká republika, garant, domácí)
• Vydání: International Journal of Molecular Sciences, Basel, Switzerland, MDPI Center, 2007, 1422-0067.

Další údaje

• Originální jazyk: angličtina
• Typ výsledku: Článek v odborném periodiku
• Obor: 10403 Physical chemistry
• Stát vydavatele: Česká republika
• Utajení: není předmětem státního či obchodního tajemství
• WWW: URL
• Impakt faktor: Impact factor: 0.750
• Kód RIV: RIV/00216224:14310/07:00022795
• Organizační jednotka: Přírodovědecká fakulta
• UT WoS: 000248319800002
• Klíčová slova anglicky: Charge Distribution; Electronegativity Equalization Method; Parameterization; Organohalogenes; Organometals
• Štítky: charge distribution, electronegativity equalization method, Organohalogenes, Organometals, Parameterization
• Příznaky: Mezinárodní význam, Recenzováno

Anotace

The Electronegativity Equalization Method (EEM) is a fast approach for charge calculation. A challenging part of the EEM is the parameterization, which is performed using ab initio charges obtained for a set of molecules. The goal of our work was to perform the EEM parameterization for selected sets of organic, organohalogen and organometal molecules. We have performed the most robust parameterization published so far. The EEM parameterization was based on 12 training sets selected from a database of predicted 3D structures (NCI DIS) and from a database of crystallographic structures (CSD). Each set contained from 2000 to 6000 molecules. We have shown that the number of molecules in the training set is very important for quality of the parameters. We have improved EEM parameters (STO-3G MPA charges) for elements that were already parameterized, specifically: C, O, N, H, S, F and Cl. The new parameters provide more accurate charges than those published previously. We have also developed new parameters for elements that were not parameterized yet, specifically for Br, I, Fe and Zn. We have also performed crossover validation of all obtained parameters using all training sets that included relevant elements and confirmed that calculated parameters provide accurate charges.

Anotace česky

The Electronegativity Equalization Method (EEM) is a fast approach for charge calculation. A challenging part of the EEM is the parameterization, which is performed using ab initio charges obtained for a set of molecules. The goal of our work was to perform the EEM parameterization for selected sets of organic, organohalogen and organometal molecules. We have performed the most robust parameterization published so far. The EEM parameterization was based on 12 training sets selected from a database of predicted 3D structures (NCI DIS) and from a database of crystallographic structures (CSD). Each set contained from 2000 to 6000 molecules. We have shown that the number of molecules in the training set is very important for quality of the parameters. We have improved EEM parameters (STO-3G MPA charges) for elements that were already parameterized, specifically: C, O, N, H, S, F and Cl. The new parameters provide more accurate charges than those published previously. We have also developed new parameters for elements that were not parameterized yet, specifically for Br, I, Fe and Zn. We have also performed crossover validation of all obtained parameters using all training sets that included relevant elements and confirmed that calculated parameters provide accurate charges.

Návaznosti

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Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Biomolekulární centrum

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