Theoretical Study on the Reaction Mechanism of Formation of Lutidine Derivatives – Unexpected FLUORAL-P Compounds –
Summary :
The reaction path from acetyl acetone (pentane-2,4-dione) to lutidine derivative is calculated at the HF/3-21G + ZPC level(ZPC=zero point energy correction), and MP2/6-31G(d,p) + ZPC level. As a model for porous glass, H2Si=O and (OH)2Si=O make chemical bonds or strong complex with FLUORAL-P that decrease the activation energy of a H2O elimination reaction.
- Publication
- IEICE TRANSACTIONS on Electronics Vol.E96-C No.3 pp.383-384
- Publication Date
- 2013/03/01
- Publicized
- Online ISSN
- 1745-1353
- DOI
- 10.1587/transele.E96.C.383
- Type of Manuscript
- BRIEF PAPER
- Category
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Hiroyuki TERAMAE, Yasuko Y. MARUO, Jiro NAKAMURA, "Theoretical Study on the Reaction Mechanism of Formation of Lutidine Derivatives – Unexpected FLUORAL-P Compounds –" in IEICE TRANSACTIONS on Electronics,
vol. E96-C, no. 3, pp. 383-384, March 2013, doi: 10.1587/transele.E96.C.383.
Abstract: The reaction path from acetyl acetone (pentane-2,4-dione) to lutidine derivative is calculated at the HF/3-21G + ZPC level(ZPC=zero point energy correction), and MP2/6-31G(d,p) + ZPC level. As a model for porous glass, H2Si=O and (OH)2Si=O make chemical bonds or strong complex with FLUORAL-P that decrease the activation energy of a H2O elimination reaction.
URL: https://global.ieice.org/en_transactions/electronics/10.1587/transele.E96.C.383/_p
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@ARTICLE{e96-c_3_383,
author={Hiroyuki TERAMAE, Yasuko Y. MARUO, Jiro NAKAMURA, },
journal={IEICE TRANSACTIONS on Electronics},
title={Theoretical Study on the Reaction Mechanism of Formation of Lutidine Derivatives – Unexpected FLUORAL-P Compounds –},
year={2013},
volume={E96-C},
number={3},
pages={383-384},
abstract={The reaction path from acetyl acetone (pentane-2,4-dione) to lutidine derivative is calculated at the HF/3-21G + ZPC level(ZPC=zero point energy correction), and MP2/6-31G(d,p) + ZPC level. As a model for porous glass, H2Si=O and (OH)2Si=O make chemical bonds or strong complex with FLUORAL-P that decrease the activation energy of a H2O elimination reaction.},
keywords={},
doi={10.1587/transele.E96.C.383},
ISSN={1745-1353},
month={March},}
Copy
TY - JOUR
TI - Theoretical Study on the Reaction Mechanism of Formation of Lutidine Derivatives – Unexpected FLUORAL-P Compounds –
T2 - IEICE TRANSACTIONS on Electronics
SP - 383
EP - 384
AU - Hiroyuki TERAMAE
AU - Yasuko Y. MARUO
AU - Jiro NAKAMURA
PY - 2013
DO - 10.1587/transele.E96.C.383
JO - IEICE TRANSACTIONS on Electronics
SN - 1745-1353
VL - E96-C
IS - 3
JA - IEICE TRANSACTIONS on Electronics
Y1 - March 2013
AB - The reaction path from acetyl acetone (pentane-2,4-dione) to lutidine derivative is calculated at the HF/3-21G + ZPC level(ZPC=zero point energy correction), and MP2/6-31G(d,p) + ZPC level. As a model for porous glass, H2Si=O and (OH)2Si=O make chemical bonds or strong complex with FLUORAL-P that decrease the activation energy of a H2O elimination reaction.
ER -
English
