CALCULATION OF PROTON CHEMICAL-SHIFTS IN HYDROCARBONS

被引：12

作者：

ABRAHAM, RJ

EDGAR, M

GRIFFITHS, L

POWELL, RL

机构：

[1] ZENECA PHARMACEUT LTD,MACCLESFIELD SK10 2NA,CHESHIRE,ENGLAND

[2] ICI CHEM & POLYMERS LTD,RUNCORN WA7 4QD,CHESHIRE,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 20期

关键词：

D O I：

10.1039/c39930001544

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel simple computational scheme based on partial atomic charges and involving an orientational dependence of electronegative substituents plus a steric contribution gives calculated proton chemical shifts for a variety of hydrocarbons in excellent agreement with the observed values.

引用

页码：1544 / 1545

页数：2

共 50 条

[1] THE CALCULATION OF CHEMICAL-SHIFTS OF CONDENSED AROMATIC HYDROCARBON SERIES .1. ADDITIVITY IN THE PROTON CHEMICAL-SHIFTS OF CONDENSED BENZENOID AROMATIC-HYDROCARBONS
LIU, CW
ACTA CHIMICA SINICA, 1981, 39 (02) : 130 - 137
[2] PARAMETERS FOR THE CALCULATION OF PROTON NMR CHEMICAL-SHIFTS OF OLIGORIBONUCLEOTIDES
BELL, RA
EVERETT, JR
HUGHES, DW
CODDINGTON, JM
ALKEMA, D
HADER, PA
NEILSON, T
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 1985, 2 (04): : 693 - 707
[3] THE CALCULATION OF CHEMICAL-SHIFTS OF CONDENSED AROMATIC HYDROCARBON SERIES .2. ADDITIVITY IN THE METHYL PROTON CHEMICAL-SHIFTS OF METHYL CONDENSED AROMATIC-HYDROCARBONS
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[4] CALCULATION OF C-13 CHEMICAL-SHIFTS IN SIMPLE HYDROCARBONS
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IKENBERRY, D
GRANT, DM
JOURNAL OF MAGNETIC RESONANCE, 1973, 9 (01) : 145 - 165
[5] SCF CALCULATION OF CHEMICAL-SHIFTS IN POLYCYCLIC AROMATIC-HYDROCARBONS
LONG, ER
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[6] CALCULATION OF PROTON CHEMICAL-SHIFTS OF [14]-ANNULENE AND [18]-ANNULENE
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JOURNAL OF MOLECULAR STRUCTURE, 1979, 51 (02) : 289 - 293
[7] EXTENDED HUCKEL CALCULATION OF PROTON CHEMICAL-SHIFTS WITH THE AID OF GAUGE INVARIANT ATOMIC ORBITALS - APPLICATION TO HYDROCARBONS
DUCASSE, L
HOARAU, J
PESQUER, M
MOLECULAR PHYSICS, 1980, 40 (05) : 1249 - 1259
[8] CHEMICAL-SHIFTS AND CONFORMATIONS OF LINEAR HYDROCARBONS
ANDO, I
NISHIOKA, A
MAKROMOLEKULARE CHEMIE, 1972, 160 (OCT): : 145 - &
[9] THE CALCULATION OF CHEMICAL-SHIFTS OF CONDENSED AROMATIC HYDROCARBON SHIFTS .4. QUANTUM-MECHANICAL BASIS OF ADDITIVITY RULE FOR PROTON CHEMICAL-SHIFTS
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[10] A SIMPLEX OPTIMIZED INDO CALCULATION OF C-13 CHEMICAL-SHIFTS IN HYDROCARBONS
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JOURNAL OF COMPUTATIONAL CHEMISTRY, 1980, 1 (01) : 36 - 45

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