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A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins

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A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins. / Suardiaz, Reynier; Pérez, Javier; García, Daniel; Pérez, Carlos S.

In: Journal of Molecular Structure: THEOCHEM, Vol. 769, No. 1-3, 14.09.2006, p. 87-89.

Research output: Contribution to journalArticlepeer-review

Harvard

Suardiaz, R, Pérez, J, García, D & Pérez, CS 2006, 'A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins', Journal of Molecular Structure: THEOCHEM, vol. 769, no. 1-3, pp. 87-89. https://doi.org/10.1016/j.theochem.2006.04.027

APA

Suardiaz, R., Pérez, J., García, D., & Pérez, C. S. (2006). A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins. Journal of Molecular Structure: THEOCHEM, 769(1-3), 87-89. https://doi.org/10.1016/j.theochem.2006.04.027

Vancouver

Suardiaz R, Pérez J, García D, Pérez CS. A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins. Journal of Molecular Structure: THEOCHEM. 2006 Sep 14;769(1-3):87-89. https://doi.org/10.1016/j.theochem.2006.04.027

Author

Suardiaz, Reynier ; Pérez, Javier ; García, Daniel ; Pérez, Carlos S. / A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins. In: Journal of Molecular Structure: THEOCHEM. 2006 ; Vol. 769, No. 1-3. pp. 87-89.

Bibtex

@article{05bd19056dcf4558ac518438931e879f,
title = "A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins",
abstract = " The substituent induced shifts (SIS) of a hydroxyl group at position 5α over the 13 C chemical shifts on the A ring for some sapogenins have been calculated at B3LYP level of theory with the 6-31G** basis set within the DFT methodology with the GIAO approach. The calculated SIS at beta and gamma carbons fairly agrees with the experimental ones. The experimental anomalous deshielding SIS on several gamma carbons is well reproduced by the calculations and could be related to intramolecular hydrogen bonding.",
keywords = "C NMR, DFT, GIAO, SIS, Steroids",
author = "Reynier Suardiaz and Javier P{\'e}rez and Daniel Garc{\'i}a and P{\'e}rez, {Carlos S.}",
year = "2006",
month = sep,
day = "14",
doi = "10.1016/j.theochem.2006.04.027",
language = "English",
volume = "769",
pages = "87--89",
journal = "Journal of Molecular Structure: THEOCHEM",
issn = "0166-1280",
publisher = "Elsevier",
number = "1-3",

}

RIS

TY - JOUR

T1 - A DFT study of the substituent induced shifts of a 5α-OH on ring A 13 C chemical shifts of spirostanic sapogenins

AU - Suardiaz, Reynier

AU - Pérez, Javier

AU - García, Daniel

AU - Pérez, Carlos S.

PY - 2006/9/14

Y1 - 2006/9/14

N2 - The substituent induced shifts (SIS) of a hydroxyl group at position 5α over the 13 C chemical shifts on the A ring for some sapogenins have been calculated at B3LYP level of theory with the 6-31G** basis set within the DFT methodology with the GIAO approach. The calculated SIS at beta and gamma carbons fairly agrees with the experimental ones. The experimental anomalous deshielding SIS on several gamma carbons is well reproduced by the calculations and could be related to intramolecular hydrogen bonding.

AB - The substituent induced shifts (SIS) of a hydroxyl group at position 5α over the 13 C chemical shifts on the A ring for some sapogenins have been calculated at B3LYP level of theory with the 6-31G** basis set within the DFT methodology with the GIAO approach. The calculated SIS at beta and gamma carbons fairly agrees with the experimental ones. The experimental anomalous deshielding SIS on several gamma carbons is well reproduced by the calculations and could be related to intramolecular hydrogen bonding.

KW - C NMR

KW - DFT

KW - GIAO

KW - SIS

KW - Steroids

UR - http://www.scopus.com/inward/record.url?scp=33748480424&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2006.04.027

DO - 10.1016/j.theochem.2006.04.027

M3 - Article

AN - SCOPUS:33748480424

VL - 769

SP - 87

EP - 89

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

SN - 0166-1280

IS - 1-3

ER -

ID: 15640797