Ab initiostudy of azolides: Energetic and spectroscopic properties
Rosa M. CLARAMUNT
1
,
Dionisia Sanz
1
,
Ibon Alkorta
2
,
José Elguero
2
,
Conceptión Foces Foces
3
,
A. L. Llamas-Saiz
3
1
Departamento de Química Orgánica y Biología , Facultad de Ciencias, UNED , Senda del Rey, 9, E-28040-Madrid, Spain
|
2
Institute de Quimíca Médica, CSIC, Juan de la Cierva, 3, E‐28006 Madrid, Spain
|
Publication type: Journal Article
Publication date: 2001-03-01
scimago Q3
wos Q2
SJR: 0.362
CiteScore: 4.7
Impact factor: 2.4
ISSN: 0022152X, 19435193
Organic Chemistry
Abstract
We report the ab initio study of twenty-four azolides derived from pyrrole, imidazole, pyrazole, both triazoles, tetrazole, pentazole, indole and carbazole bearing at the nitrogen atom the groups COMe, CHO, COCF3 and CO2Me. Theoretical values (isomerism, barriers, dipole moments, C=O stretching) are compared with experimental ones, when available, and also internally compared. A special effort has been devoted to the calculation of the absolute shieldings for the different nuclei present in azolides. At the level of calculation used (RHF/6-311G**) the results are satisfactory. To complete the nmr data from the literature, some 1H, 13C, 15N, 17O and 19F chemical shifts have been determined.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
1
2
3
4
5
6
|
|
|
Structure Types. Part 10: Space Groups (140) I4/mcm – (136) P42/mnm
6 publications, 26.09%
|
|
|
Topics in Heterocyclic Chemistry
2 publications, 8.7%
|
|
|
Journal of Chemical Physics
1 publication, 4.35%
|
|
|
Journal of Molecular Structure
1 publication, 4.35%
|
|
|
Crystals
1 publication, 4.35%
|
|
|
Structural Chemistry
1 publication, 4.35%
|
|
|
Journal of Molecular Structure THEOCHEM
1 publication, 4.35%
|
|
|
Tetrahedron
1 publication, 4.35%
|
|
|
Progress in Nuclear Magnetic Resonance Spectroscopy
1 publication, 4.35%
|
|
|
Journal of Heterocyclic Chemistry
1 publication, 4.35%
|
|
|
Inorganic Chemistry
1 publication, 4.35%
|
|
|
Journal of Organic Chemistry
1 publication, 4.35%
|
|
|
Advances in Heterocyclic Chemistry
1 publication, 4.35%
|
|
|
Journal of Physical Organic Chemistry
1 publication, 4.35%
|
|
|
Nature Communications
1 publication, 4.35%
|
|
|
Russian Chemical Reviews
1 publication, 4.35%
|
|
|
1
2
3
4
5
6
|
Publishers
|
2
4
6
8
10
|
|
|
Springer Nature
10 publications, 43.48%
|
|
|
Elsevier
5 publications, 21.74%
|
|
|
Wiley
2 publications, 8.7%
|
|
|
American Chemical Society (ACS)
2 publications, 8.7%
|
|
|
AIP Publishing
1 publication, 4.35%
|
|
|
MDPI
1 publication, 4.35%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 4.35%
|
|
|
2
4
6
8
10
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
23
Total citations:
23
Citations from 2024:
3
(13.05%)
The most citing journal
Citations in journal:
6
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
CLARAMUNT R. M. et al. Ab initiostudy of azolides: Energetic and spectroscopic properties // Journal of Heterocyclic Chemistry. 2001. Vol. 38. No. 2. pp. 443-450.
GOST all authors (up to 50)
Copy
CLARAMUNT R. M., Sanz D., Alkorta I., Elguero J., Foces Foces C., Llamas-Saiz A. L. Ab initiostudy of azolides: Energetic and spectroscopic properties // Journal of Heterocyclic Chemistry. 2001. Vol. 38. No. 2. pp. 443-450.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1002/jhet.5570380221
UR - https://doi.org/10.1002/jhet.5570380221
TI - Ab initiostudy of azolides: Energetic and spectroscopic properties
T2 - Journal of Heterocyclic Chemistry
AU - CLARAMUNT, Rosa M.
AU - Sanz, Dionisia
AU - Alkorta, Ibon
AU - Elguero, José
AU - Foces Foces, Conceptión
AU - Llamas-Saiz, A. L.
PY - 2001
DA - 2001/03/01
PB - Wiley
SP - 443-450
IS - 2
VL - 38
SN - 0022-152X
SN - 1943-5193
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2001_CLARAMUNT,
author = {Rosa M. CLARAMUNT and Dionisia Sanz and Ibon Alkorta and José Elguero and Conceptión Foces Foces and A. L. Llamas-Saiz},
title = {Ab initiostudy of azolides: Energetic and spectroscopic properties},
journal = {Journal of Heterocyclic Chemistry},
year = {2001},
volume = {38},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002/jhet.5570380221},
number = {2},
pages = {443--450},
doi = {10.1002/jhet.5570380221}
}
Cite this
MLA
Copy
CLARAMUNT, Rosa M., et al. “Ab initiostudy of azolides: Energetic and spectroscopic properties.” Journal of Heterocyclic Chemistry, vol. 38, no. 2, Mar. 2001, pp. 443-450. https://doi.org/10.1002/jhet.5570380221.