Abstract
Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.
Abraham, Raymond J
[1]
- Liverpool Univ. (United Kingdom). Dept. of Chemistry
Citation Formats
Abraham, Raymond J.
The calculation of proton chemical shifts in hydrocarbons.
Brazil: N. p.,
1993.
Web.
Abraham, Raymond J.
The calculation of proton chemical shifts in hydrocarbons.
Brazil.
Abraham, Raymond J.
1993.
"The calculation of proton chemical shifts in hydrocarbons."
Brazil.
@misc{etde_636230,
title = {The calculation of proton chemical shifts in hydrocarbons}
author = {Abraham, Raymond J}
abstractNote = {Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.}
place = {Brazil}
year = {1993}
month = {Dec}
}
title = {The calculation of proton chemical shifts in hydrocarbons}
author = {Abraham, Raymond J}
abstractNote = {Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.}
place = {Brazil}
year = {1993}
month = {Dec}
}