Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study
Publication type: Journal Article
Publication date: 1996-02-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Potential energy curve studies of silatranes as a function of the SiN distance were performed with parametric method 3, HF, MP2 and generalized gradient approximation density functional theory methods. The calculations provided curves for the geometrical parameters as a function of the SiN distance. Most of these curves showed a considerable change as the SiN distance changed. It is difficult to measure the geometrical parameters in silatranes because a small amount of energy is required to change the SiN distance. The flexibility of the silatrane skeleton causes a large dispersion of the experimental results. The reliable theoretical predictions provide useful geometric parameters and constraints for the experimentally difficult cases.
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Metrics
27
Total citations:
27
Citations from 2025:
2
(7.41%)
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GOST
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Csonka G., Hencsei P. Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study // Journal of Molecular Structure THEOCHEM. 1996. Vol. 362. No. 2. pp. 199-208.
GOST all authors (up to 50)
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Csonka G., Hencsei P. Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study // Journal of Molecular Structure THEOCHEM. 1996. Vol. 362. No. 2. pp. 199-208.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/0166-1280(95)04393-4
UR - https://doi.org/10.1016/0166-1280(95)04393-4
TI - Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study
T2 - Journal of Molecular Structure THEOCHEM
AU - Csonka, G.
AU - Hencsei, Pál
PY - 1996
DA - 1996/02/01
PB - Elsevier
SP - 199-208
IS - 2
VL - 362
SN - 0166-1280
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{1996_Csonka,
author = {G. Csonka and Pál Hencsei},
title = {Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study},
journal = {Journal of Molecular Structure THEOCHEM},
year = {1996},
volume = {362},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/0166-1280(95)04393-4},
number = {2},
pages = {199--208},
doi = {10.1016/0166-1280(95)04393-4}
}
Cite this
MLA
Copy
Csonka, G., and Pál Hencsei. “Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study.” Journal of Molecular Structure THEOCHEM, vol. 362, no. 2, Feb. 1996, pp. 199-208. https://doi.org/10.1016/0166-1280(95)04393-4.