A model system structurally based on CoAPO-21 has been studied by the PM3 MO method in order to examine the conformation of the encapsulated template species. It is confirmed that the observed conformation of the template ethylenediammonium ion in the framework cavities corresponds to the energy minimum for the system. The spatial position of the hydrogen atoms of the template has also been estimated. The geometry of the ion should be primarily attributed to steric factors. Intra-molecular hydrogen bonding between template and the aluminophosphate lattice occurs through the N-H...O bonds that vary in strength due to steric reasons.
TY - JOUR
AU - Stojaković, Djordje
AU - Rajić, Nevenka
PY - 1996
UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5213
AB - A model system structurally based on CoAPO-21 has been studied by the PM3 MO method in order to examine the conformation of the encapsulated template species. It is confirmed that the observed conformation of the template ethylenediammonium ion in the framework cavities corresponds to the energy minimum for the system. The spatial position of the hydrogen atoms of the template has also been estimated. The geometry of the ion should be primarily attributed to steric factors. Intra-molecular hydrogen bonding between template and the aluminophosphate lattice occurs through the N-H...O bonds that vary in strength due to steric reasons.
PB - Akadémiai Kiadó
T2 - ACH Models in Chemistry
T1 - A study of the template conformation in CoAPO-21
EP - 339
IS - 4
SP - 333
VL - 133
UR - https://hdl.handle.net/21.15107/rcub_technorep_5213
ER -
@article{
author = "Stojaković, Djordje and Rajić, Nevenka",
year = "1996",
abstract = "A model system structurally based on CoAPO-21 has been studied by the PM3 MO method in order to examine the conformation of the encapsulated template species. It is confirmed that the observed conformation of the template ethylenediammonium ion in the framework cavities corresponds to the energy minimum for the system. The spatial position of the hydrogen atoms of the template has also been estimated. The geometry of the ion should be primarily attributed to steric factors. Intra-molecular hydrogen bonding between template and the aluminophosphate lattice occurs through the N-H...O bonds that vary in strength due to steric reasons.",
publisher = "Akadémiai Kiadó",
journal = "ACH Models in Chemistry",
title = "A study of the template conformation in CoAPO-21",
pages = "339-333",
number = "4",
volume = "133",
url = "https://hdl.handle.net/21.15107/rcub_technorep_5213"
}
Stojaković, D.,& Rajić, N.. (1996). A study of the template conformation in CoAPO-21. in ACH Models in Chemistry
Akadémiai Kiadó., 133(4), 333-339.
https://hdl.handle.net/21.15107/rcub_technorep_5213
Stojaković D, Rajić N. A study of the template conformation in CoAPO-21. in ACH Models in Chemistry. 1996;133(4):333-339.
https://hdl.handle.net/21.15107/rcub_technorep_5213 .
Stojaković, Djordje, Rajić, Nevenka, "A study of the template conformation in CoAPO-21" in ACH Models in Chemistry, 133, no. 4 (1996):333-339,
https://hdl.handle.net/21.15107/rcub_technorep_5213 .
