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Ab initio study of the topology of the charge distribution of H 3 SiO(H)AlH 3 conformers
Author(s) -
Soscun Humberto,
Hernández Javier,
Castellano Olga
Publication year - 2000
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/(sici)1097-461x(2000)76:1<1::aid-qua1>3.0.co;2-x
Subject(s) - conformational isomerism , chemistry , ab initio , charge density , basis set , molecule , single bond , crystallography , bond length , bond order , ab initio quantum chemistry methods , density functional theory , computational chemistry , group (periodic table) , physics , crystal structure , quantum mechanics , organic chemistry
The topologic properties of the electronic charge distribution of conformers of H 3 SiO(H)AlH 3 molecule hydroxyl groups of zeolites are reported. The studied properties—total density, Laplacian density, and bond ellipticity—were evaluated at the position of the critical points of the OSi, OAl, and OH bonds, by using Hartree–Fock and second‐order Møller–Plesset levels of theory, and the STO/6‐31+G(d,p) standard basis set. For the H 3 SiO(H)AlH 3 molecule, four conformers are identified. It is demonstrated that for these conformers, the total density and Laplacian density remain almost constant by effect of the rotations of the TH bonds, T=(Si, Al), around the corresponding OT bonds, respectively. However, these rotations induce sensible variations in the ellipticity at the position of the critical point of the OAl bonds, which are reflected in the OH bond distance, OH vibrational mode, and the stabilization energy of conformers. These results lead to a linear relationship between the magnitude of the bond ellipticity at the critical point of the OAl bonds and the frequency values of the OH bonds, with a correlation coefficient of r 2 =0.98. In addition, a good linear relationship between the ellipticity of the OAl bond and the pattern of the stabilization energy of conformers was also found. © 1999 John Wiley & Sons, Inc. Int J Quant Chem 76: 1–9, 2000