Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential
Abstract
Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach.
Keywords:
Partial atomic charges / Chromium(III) / Quantum mechanical calculations / Restrained atomic charges / RESPSource:
Computational and Theoretical Chemistry, 2012, 1001, 20-25Publisher:
- Elsevier
Funding / projects:
DOI: 10.1016/j.comptc.2012.10.013
ISSN: 2210-271X
WoS: 000312472900004
Scopus: 2-s2.0-84870291710
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Institution/Community
IHTMTY - JOUR AU - Đorđević, Ivana AU - Niketić, Svetozar R. PY - 2012 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1062 AB - Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach. PB - Elsevier T2 - Computational and Theoretical Chemistry T1 - Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential VL - 1001 SP - 20 EP - 25 DO - 10.1016/j.comptc.2012.10.013 ER -
@article{ author = "Đorđević, Ivana and Niketić, Svetozar R.", year = "2012", abstract = "Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach.", publisher = "Elsevier", journal = "Computational and Theoretical Chemistry", title = "Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential", volume = "1001", pages = "20-25", doi = "10.1016/j.comptc.2012.10.013" }
Đorđević, I.,& Niketić, S. R.. (2012). Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential. in Computational and Theoretical Chemistry Elsevier., 1001, 20-25. https://doi.org/10.1016/j.comptc.2012.10.013
Đorđević I, Niketić SR. Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential. in Computational and Theoretical Chemistry. 2012;1001:20-25. doi:10.1016/j.comptc.2012.10.013 .
Đorđević, Ivana, Niketić, Svetozar R., "Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential" in Computational and Theoretical Chemistry, 1001 (2012):20-25, https://doi.org/10.1016/j.comptc.2012.10.013 . .