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.
TY - 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 . .
