A QUANTUM CHEMICAL STUDY OF THE STRUCTURE OF DODECASILSEQUIOXANE H
12Si
12O
18
N. P. Rusakova1, V. V. Turovtsev1,2, Yu. D. Orlov1
1Tver State University, Tver, Russia
2Tver State Medical Academy, Tver, Russia
Keywords: простые эфиры сульфоксиловой кислоты, индуктивный эффект, квантовая теория атомов в молекуле (QTAIM), электроотрицательность, шкала электроотрицательности, электронная плотность, эффективный заряд, функциональная группа, ethers of sulphoxylate acid, inductive effect, quantum theory of atoms in molecule (QTAIM), electronegativity, electronegativity scale, electronic density, effective charge, functional group
Abstract
Within the quantum theory of atoms in molecules (QTAIM) the electronic structure of sulphoxylate acid НОSОH and compounds of a homological series of ethers of sulphoxylate acid CH
3(CH
2)
n
ОSОH, where
n ≤ 8, is studied. It is found that there is an intramolecular hydrogen bond O⋯H resulting in the formation of a cyclic structure СH
3CH
2OSOH. Qualitative relationships of the electronegativities of the groups χ(
R) are obtained and the χ(
R) scale is derived. The possibilities of predicting “structure-property” correlations are discussed.
DOI: 10.1134/S0022476615010047
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