GIAO-CHF and experimental study of the substituent effects on 13C magnetic shielding in benzene derivatives

K. Jackowski; A. Leś; A. Da̧mbska; L. Adamowicz

GIAO-CHF and experimental study of the substituent effects on ¹³C magnetic shielding in benzene derivatives

K. Jackowski, A. Leś, A. Da̧mbska, L. Adamowicz

Research output: Contribution to journal › Article › peer-review

Abstract

Ab initio calculations of the ¹³C shielding constants were performed with the use of the GIAO-CHF method for the benzene molecule and its 14 monosubstituted derivatives. The theoretical substituent effects were compared with our experimental data which were measured in cyclohexane solutions and extrapolated to infinite dilution. Satisfactory correlations between theoretical and experimental results were observed for all the aromatic carbons except those in the meta position.

Original language	English (US)
Pages (from-to)	1624-1629
Number of pages	6
Journal	Polish Journal of Chemistry
Volume	72
Issue number	7 SUPPL.
State	Published - Jul 1998

Keywords

Benzene derivative
Chemical shift
Magnetic shielding constant
NMR
Substituent effect

ASJC Scopus subject areas

General Chemistry

Cite this

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title = "GIAO-CHF and experimental study of the substituent effects on 13C magnetic shielding in benzene derivatives",

abstract = "Ab initio calculations of the 13C shielding constants were performed with the use of the GIAO-CHF method for the benzene molecule and its 14 monosubstituted derivatives. The theoretical substituent effects were compared with our experimental data which were measured in cyclohexane solutions and extrapolated to infinite dilution. Satisfactory correlations between theoretical and experimental results were observed for all the aromatic carbons except those in the meta position.",

keywords = "Benzene derivative, Chemical shift, Magnetic shielding constant, NMR, Substituent effect",

author = "K. Jackowski and A. Le{\'s} and A. D{\c a}mbska and L. Adamowicz",

year = "1998",

month = jul,

language = "English (US)",

volume = "72",

pages = "1624--1629",

journal = "Polish Journal of Chemistry",

issn = "0137-5083",

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T1 - GIAO-CHF and experimental study of the substituent effects on 13C magnetic shielding in benzene derivatives

AU - Jackowski, K.

AU - Leś, A.

AU - Da̧mbska, A.

AU - Adamowicz, L.

PY - 1998/7

Y1 - 1998/7

N2 - Ab initio calculations of the 13C shielding constants were performed with the use of the GIAO-CHF method for the benzene molecule and its 14 monosubstituted derivatives. The theoretical substituent effects were compared with our experimental data which were measured in cyclohexane solutions and extrapolated to infinite dilution. Satisfactory correlations between theoretical and experimental results were observed for all the aromatic carbons except those in the meta position.

AB - Ab initio calculations of the 13C shielding constants were performed with the use of the GIAO-CHF method for the benzene molecule and its 14 monosubstituted derivatives. The theoretical substituent effects were compared with our experimental data which were measured in cyclohexane solutions and extrapolated to infinite dilution. Satisfactory correlations between theoretical and experimental results were observed for all the aromatic carbons except those in the meta position.

KW - Benzene derivative

KW - Chemical shift

KW - Magnetic shielding constant

KW - NMR

KW - Substituent effect

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SN - 0137-5083

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SP - 1624

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JO - Polish Journal of Chemistry

JF - Polish Journal of Chemistry

IS - 7 SUPPL.

ER -

GIAO-CHF and experimental study of the substituent effects on ¹³C magnetic shielding in benzene derivatives

Abstract

Keywords

ASJC Scopus subject areas

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