Geodesic
Calculations of Space Structure and $^{31}\mathrm P$ Magnetic Shielding Constants of Molecular Nano Clusters by Quantum Chemical Methods
Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Kazanskii Gosudarstvennyi Universitet. Uchenye Zapiski. Seriya Fiziko-Matematichaskie Nauki, Tome 151 (2009) no. 1, pp. 24-32 Cet article a éte moissonné depuis la source Math-Net.Ru

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Quantum chemical calculations of $^{31}\mathrm P$ chemical shifts due to solvent effects were carried out. In the course of modeling the structures of phosphoprus-containing molecular clusters in solution, molecular mechanics method (MM), hybrid quantum mechanics and molecular mechanics (QM/MM) and density functional theory (DFT) methods were used. The calculations of nuclear magnetic shielding constants were carried out using gauge-invariant atomic orbitals and 6-31G(d,p) basis set within a framework of density functional theory DFT within UB3LYP approximation. Results of calculations are compared with experimental data.
Keywords: supermolecule, hybrid quantum mechanics and molecular mechanics method (QM/MM), molecular mechanics method, gauge-invariant atomic orbitals GIAO, density functional DFT, nuclear magnetic shielding, chemical shift. 
@article{UZKU_2009_151_1_a3,
     author = {E. R. Baisupova and R. M. Aminova},
     title = {Calculations of {Space} {Structure} and $^{31}\mathrm P$ {Magnetic} {Shielding} {Constants} of {Molecular} {Nano} {Clusters} by {Quantum} {Chemical} {Methods}},
     journal = {U\v{c}\"enye zapiski Kazanskogo universiteta. Seri\^a Fiziko-matemati\v{c}eskie nauki},
     pages = {24--32},
     year = {2009},
     volume = {151},
     number = {1},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/UZKU_2009_151_1_a3/}
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E. R. Baisupova; R. M. Aminova. Calculations of Space Structure and $^{31}\mathrm P$ Magnetic Shielding Constants of Molecular Nano Clusters by Quantum Chemical Methods. Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Kazanskii Gosudarstvennyi Universitet. Uchenye Zapiski. Seriya Fiziko-Matematichaskie Nauki, Tome 151 (2009) no. 1, pp. 24-32. http://geodesic.mathdoc.fr/item/UZKU_2009_151_1_a3/

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