Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1
Тип публикации: Journal Article
Дата публикации: 1996-01-01
scimago Q1
wos Q1
БС1
SJR: 5.489
CiteScore: 24.4
Impact factor: 15.6
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Краткое описание
A series of halomethyl cations was prepared and studied by 13C NMR spectroscopy. Their structures and 13C NMR chemical shifts were also calculated by ab initio/DFT/GIAO-MP2 methods. The δ13C of trihalomethyl cations CX3+ (X = Cl, Br, I) and dimethylhalocarbenium ions Me2CX+ (X = F, Cl, Br) correlate well with the Pauling electronegativities of the halogen atoms and δ11B of the isostructural and isoelectronic boron halides as well as with the calculated charge of carbon atoms. The CF3+ cation was not observed, but a chemical shift of δ13C 150 is indicated by comparison with other experimentally observed trihalomethyl cations. GIAO-MP2 chemical shift calculations gave δ13C 169.2 for the CF3+ cation.
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Olah G. et al. Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1 // Journal of the American Chemical Society. 1996. Vol. 118. No. 15. pp. 3580-3583.
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Olah G., Rasul G., Heiliger L., Vijaya Prakash G. Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1 // Journal of the American Chemical Society. 1996. Vol. 118. No. 15. pp. 3580-3583.
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TY - JOUR
DO - 10.1021/ja9538905
UR - https://doi.org/10.1021/ja9538905
TI - Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1
T2 - Journal of the American Chemical Society
AU - Olah, George
AU - Rasul, Golam
AU - Heiliger, Ludger
AU - Vijaya Prakash, G.
PY - 1996
DA - 1996/01/01
PB - American Chemical Society (ACS)
SP - 3580-3583
IS - 15
VL - 118
SN - 0002-7863
SN - 1520-5126
ER -
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@article{1996_Olah,
author = {George Olah and Golam Rasul and Ludger Heiliger and G. Vijaya Prakash},
title = {Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1},
journal = {Journal of the American Chemical Society},
year = {1996},
volume = {118},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/ja9538905},
number = {15},
pages = {3580--3583},
doi = {10.1021/ja9538905}
}
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MLA
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Olah, George, et al. “Preparation, NMR Spectroscopic, and ab Initio/DFT/GIAO-MP2 Studies of Halomethyl Cations1.” Journal of the American Chemical Society, vol. 118, no. 15, Jan. 1996, pp. 3580-3583. https://doi.org/10.1021/ja9538905.