2011
DOI: 10.23939/chcht05.03.259
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Effect of Spectra Recording Conditions on the Example of Chemical Shifts Calculation in СMR Spectra of 1-Pentylbenzoylformate

Abstract: The concept of "compatible" and "incompatible" CMR spectra has been introduced. Application of compatibility increments (IC) allows to calculate the chemical shifts of C 2 and C 3 atoms of pentyloxyl fragment in 1-pentylbenzoylformate with a sufficiently good accuracy.

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Cited by 3 publications
(4 citation statements)
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“…Selection of spectral data sources is based on their reliability and compatibility, criteria of which are discussed in [8]. We used the values of basic spectral parameters δ CH3 H,N [9] and δ CH3 H, N[10] obtained in deuterochloroform as a solvent and taken from informational sources [9] and [10].…”
Section: Methodsmentioning
confidence: 99%
“…Selection of spectral data sources is based on their reliability and compatibility, criteria of which are discussed in [8]. We used the values of basic spectral parameters δ CH3 H,N [9] and δ CH3 H, N[10] obtained in deuterochloroform as a solvent and taken from informational sources [9] and [10].…”
Section: Methodsmentioning
confidence: 99%
“…Carbon atom number in the chain Here we present averaged values of the basic spectral parameters δ С r (δ С s ) in the long-chain alkanes 1 taking n-dodecane (C 12 H 26 ) as an example: In NMR 1 H spectra given in [2, 3] for the long-chain linear alkanes 1 starting from C 6 H 14 (see below) to C 38 H 78 the absorption of middle methylene groups is shown as broadened singlet signal (so called "methylene hump"). The value of its center may be accepted as 1.27±0.02 ppm within the error range 4 . Increments Δδ Н r and Δδ Н s , 4 The absorption of every middle methylene group may look as a quintet signal due to the splitting on 4 protons of two neighboring methylene groups.…”
Section: Tablementioning
confidence: 97%
“…The value of its center may be accepted as 1.27±0.02 ppm within the error range 4 . Increments Δδ Н r and Δδ Н s , 4 The absorption of every middle methylene group may look as a quintet signal due to the splitting on 4 protons of two neighboring methylene groups. Coupling constants (J) of such multiplets have a value of approximately 7 Hz.…”
Section: Tablementioning
confidence: 97%
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