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Magnetic susceptibility of some derivatives of cellulose and their mixtures: Theory and experiment
Author(s) -
Sadykova A. Yu.,
Saykaeva A. S.,
Kostochko A. V.,
Glebov A. N.,
Moozyukov V. G.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440602
Subject(s) - gaussian , magnetic susceptibility , atomic orbital , chemistry , basis set , electromagnetic shielding , additive function , computational chemistry , molecular orbital , molecule , basis (linear algebra) , cellulose , molecular physics , nuclear magnetic resonance , statistical physics , physics , quantum mechanics , organic chemistry , mathematics , mathematical analysis , crystallography , geometry , electron
The calculations of the magnetic susceptibility (χ) of the selected derivatives of cellulose have been performed using the localized molecular orbitals with the basis set of Gaussian functions. The advantages of the variational procedure in the framework of the approximation of the additivity of the localized molecular fragments for the evaluation of the magnetic susceptibility and nuclear magnetic shielding (σ) and the comparison with the NMR of high‐resolution data have been discussed. Theoretical values for χ of the 50 sizable organic molecules have been presented. © 1992 John Wiley & Sons, Inc.