Theoretical and empirical calculations of the carbon chemical shift in terms of the electronic distribution in molecules

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Atomic Shielding Constants

1930 • 2,758 citations

The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives

1937 • 2,081 citations

Calculation of Nuclear Magnetic Resonance Spectra of Aromatic Hydrocarbons

1958 • 1,200 citations

Electrophilic Substituent Constants

1958 • 1,101 citations

An Extended Table of Hammett Substitutent Constants Based on the Ionization of Substituted Benzoic Acids

1958 • 1,035 citations

Field and resonance components of substituent effects

1968 • 893 citations

Carbon-13 nuclear magnetic resonance spectrometry. Chemical shifts for the paraffins through C9

1971 • 786 citations

Carbon-13 Magnetic Resonance. II. Chemical Shift Data for the Alkanes

1964 • 781 citations

CHEMICAL SHIFTS IN THE NUCLEAR MAGNETIC RESONANCE SPECTRA OF MOLECULES CONTAINING POLAR GROUPS

1960 • 725 citations

Carbon-13 magnetic resonance. VII. Steric perturbation of the carbon-13 chemical shift

1967 • 579 citations

Applications of NMR Spectroscopy in Organic Chemistry.

1965 • 571 citations

Theory of Carbon NMR Chemical Shifts in Conjugated Molecules

1963 • 536 citations

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

1963 • 502 citations

Polar and Steric Substituent Constants for Aliphatic and o-Benzoate Groups from Rates of Esterification and Hydrolysis of Esters¹

1952 • 489 citations

Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

1968 • 442 citations

Substituent Effects on the C13 and H1 Chemical Shifts in Monosubstituted Benzenes

1961 • 415 citations

Molecular-Orbital Theory of Diamagnetism. I. An Approximate LCAO Scheme

1962 • 413 citations

Chemical Effects in Nuclear Magnetic Resonance and in Diamagnetic Susceptibility

1952 • 411 citations

Carbon-13 magnetic resonance. IX. Methylcyclohexanes

1967 • 406 citations

A Note on the Fluorine Resonance Shifts

1954 • 403 citations

Nuclear Resonance Spectra of Hydrocarbons: The Free Electron Model

1957 • 386 citations

Ring currents and proton magnetic resonance in aromatic molecules

1958 • 334 citations

The General Nature of the Proportionality of Polar Effects of Substituent Groups in Organic Chemistry

1953 • 333 citations

Effect of Electronegativity and Magnetic Anisotropy of Substituents on C13 and H1 Chemical Shifts in CH3X and CH3CH2X Compounds

1961 • 330 citations

Nuclear magnetic resonance spectroscopy. Carbon-13 chemical shifts in acyclic and alicyclic alcohols

1970 • 317 citations

Calculation of Chemical Shifts. I. General Formulation and the Z Dependence

1964 • 316 citations

Fluorine Nuclear Magnetic Resonance Shielding in meta-Substituted Fluorobenzenes. The Effect of Solvent on the Inductive Order

1963 • 313 citations

The General Applicability of a Fixed Scale of Inductive Effects. II. Inductive Effects of Dipolar Substituents in the Reactivities of m- and p-Substituted Derivatives of Benzene^1,2

1958 • 302 citations

Carbon-13 nuclear magnetic resonance spectroscopy. Quantitative correlations of the carbon chemical shifts of acyclic alkenes

1971 • 295 citations

Fluorine Nuclear Magnetic Resonance Shielding in p-Substituted Fluorobenzenes. The Influence of Structure and Solvent on Resonance Effects

1963 • 286 citations

Bicycloaromaticity. Stability and rearrangement of the bicyclo[3.2.2]nonatrienyl cation

1970 • 285 citations

Molecular orbital theory of aromatic ring currents

1958 • 252 citations

Solvent effects in carbon-13 nuclear magnetic resonance. Electronic perturbation of aromatic systems

1972 • 234 citations

Nuclear magnetic resonance spectroscopy. Carbon-13 chemical shifts in norbornyl derivatives

1970 • 229 citations

Theory of Localized Contributions to the Chemical Shift. Application to Fluorobenzenes

1961 • 229 citations

Carbon-13 magnetic resonance. XXI. Steric interactions in the methylcyclohexanes

1972 • 227 citations

Carbon-13 magnetic resonance studies of amino acids and peptides

1968 • 224 citations

The Internal Diamagnetic Field Correction in Measurements of the Proton Magnetic Moment

1950 • 221 citations

The theory of carbon chemical shifts in N.M.R.

1964 • 221 citations

Configurations and conformations in acyclic, unsaturated hydrocarbons. A ¹³C NMR study

1973 • 200 citations

New tables of ‘ring current’ shielding in proton magnetic resonance

1972 • 190 citations

Carbon-13 magnetic resonance studies of azoles. Tautomerism, shift reagent effects, and solvent effects

1974 • 189 citations

C¹³ Nuclear Magnetic Resonance Spectroscopy. I. Aromatic Hydrocarbons

1961 • 188 citations

Carbon-13 magnetic resonance. VIII. Theory of carbon-13 chemical shifts applied to saturated hydrocarbons

1967 • 179 citations

Molecular-Orbital Theory of Diamagnetism. II. Calculation of Pascal Constants for Some Noncyclic Molecules

1962 • 179 citations

Carbon-13 magnetic resonance. X. Six-membered nitrogen heterocycles and their cations

1968 • 173 citations

Investigations of Substituent Effects by Nuclear Magnetic Resonance Spectroscopy and All-valence Electron Molecular Orbital Calculations. I, 4-Substituted Styrenes

1973 • 164 citations

¹³C N.M.R. STUDIES: PART III. CARBON-13 N.M.R. SPECTRA OF SUBSTITUTED ACETOPHENONES

1965 • 160 citations

The theory of chemical shifts in nuclear magnetic resonance I. Induced current densities

1957 • 159 citations

Study of 13C Chemical Shifts in Substituted Benzenes

1965 • 158 citations

Carbon‐13 chemical shifts of bicyclic compounds

1970 • 151 citations

Evaluation of Resonance Effects on Reactivity by Application of the Linear Inductive Energy Relationship. V. Concerning a σ_R Scale of Resonance Effects^1,2

1959 • 148 citations

C¹³ and H¹ Nuclear Magnetic Resonance Spectra of Cycloalkanes

1964 • 141 citations

Carbon-13 magnetic resonance. XXIII. Methyldecalins

1973 • 139 citations

Dependence of Magnetic Shielding of Nuclei upon Molecular Orientation

1951 • 138 citations

¹³C Nuclear Magnetic Resonance Studies. 38. Examination of the Long-range Shielding Effects of the Hydroxyl Group in Alicyclic Systems

1974 • 137 citations

Carbon-13 Magnetic Resonance. V.¹ Conformational Dependence of the Chemical Shifts in the Methylbenzenes

1966 • 136 citations

Carbon-13 magnetic resonance. XIX. Benzimidazole, purine, and their anionic and cationic species

1971 • 136 citations

Nuclear magnetic resonance spectroscopy. Carbon-13 spectra of five-membered aromatic heterocycles

1968 • 127 citations

Carbon-13 nuclear magnetic resonance titration shifts in amino acids

1974 • 127 citations

Carbon-13 Magnetic Resonance. VI.^1a Theory of Carbon-13 Magnetic Resonance Shifts in Aromatic Molecules^1b

1966 • 125 citations

Nuclear magnetic shielding of a hydrogen atom in an electric field

1958 • 125 citations

C¹³ Nuclear Magnetic Resonance Spectroscopy. II. Phenols, Anisole and Dimethoxybenzenes

1961 • 123 citations

Carbon-13 nuclear magnetic resonance spectra of acyclic aliphatic amines

1973 • 114 citations

Carbon-13 magnetic resonance. XV. Nonalternant hydrocarbons

1970 • 113 citations

Carbon-13 nuclear magnetic resonance of organophosphorus compounds. VIII. Triphenylphosphoranes and triphenylphosphonium salts

1973 • 113 citations

Carbon-13 magnetic resonance. XIV. Aza-analogs of polycyclic aromatic hydrocarbons

1969 • 112 citations

Self-Consistent Molecular Orbital Methods. XI. Molecular Orbital Theory of NMR Chemical Shifts

1971 • 111 citations

Electric field effects in the carbon-13 nuclear magnetic resonance spectra of unsaturated fatty acids. Potential tool for conformational analysis

1973 • 109 citations

The stereochemical dependence of δ-substituent effects in 13C NMR spectra. Deshielding syn-axial interactions

1973 • 109 citations

Valence-shell calculations on polyatomic molecules. I. Complete neglect of differential overlap self consistent field calculations on nitrogen and oxygen heterocyclics

1967 • 107 citations

¹³C N.M.R. STUDIES: PART V. CARBON-13 SPECTRA OF SOME SUBSTITUTED STYRENES

1965 • 107 citations

Conformational dependence of the inductive effect in the .sigma.-electron system as studied by carbon-13 nuclear magnetic resonance

1973 • 106 citations

Additivity Relationships in Carbon-13 Chemical Shift Data for the Linear Alkanes

1963 • 102 citations

On the Magnetic Susceptibility of Aromatic Hydrocarbons and ``Ring Currents''

1965 • 102 citations

Valence shell calculations on polyatomic molecules. II. Complete neglect of differential overlap-self-consistent field calculations on monosubstituted benzenes

1968 • 100 citations

Carbon-13 magnetic resonance. XII. Five-membered nitrogen heterocycles and their charged species

1968 • 99 citations

Hydrogen bonding in pyridine

1968 • 95 citations

Ring currents and their effects in aromatic molecules

1962 • 95 citations

High-resolution carbon-13 nuclear magnetic resonance spectra and substituent effects for monohalobenzenes

1972 • 91 citations

Carbon-13 magnetic resonance. XXIV. Perhydroanthracenes and perhydrophenanthrenes

1974 • 90 citations

Origin of linearity of carbon-13 shift with charge. Calculations for the azines

1969 • 88 citations

Effects of protonation on electron densities in nitrogen heterocyclic molecules

1967 • 88 citations

Stable carbonium ions. LXIV. Protonated carbonic acid (trihydroxycarbonium ion) and protonated alkyl (aryl) carbonates and hydrogen carbonates, and their cleavage to protonated carbonic acid and carbonium ions. The possible role of protonated carbonic acid in biological carboxylation processes

1968 • 86 citations

13C Nuclear Magnetic Resonance Spectroscopy. VI. Azines and Methyl Azines

1965 • 77 citations

Carbon-13 magnetic resonance. XI. Structural and electronic effect on the carbon-13 nuclear magnetic resonance spectra of the halogen-substituted methanes

1968 • 76 citations

Nuclear magnetic resonance spectroscopy. Effects of molecular asymmetry on carbon-13 chemical shifts

1969 • 76 citations

On molecular orbital theories of NMR chemical shifts

1972 • 76 citations

Carbon-13 Chemical Shift Viewed as a Constitutive Property. I. Unsubstituted Hydrocarbons

1964 • 75 citations

INDO [intermediate neglect of differential overlap] perturbation theory of magnetic shielding constants. Cabon-13 chemical shifts

1972 • 71 citations

PH-abhängigkeit der 13C-chemischen verschiebungen sechsgliedriger stickstoff-heteroaromaten

1973 • 70 citations

Magnetic Properties of the BH Molecule

1966 • 67 citations

Carbon‐13 chemical shifts of monosubstituted cyclohexanes

1971 • 67 citations

¹³C‐NMR‐chemische Verschiebungen von Polymethinen. Elektronenstruktur und Lösungsmitteleinfluss

1972 • 66 citations

¹³C Nuclear Magnetic Resonance Studies. XX. ¹³C Shieldings of Several Allyl Alcohols. Geometric Dependence of ¹³C Shieldings

1972 • 63 citations

Mesomere Kationen: III—¹³C‐Fourier‐Transform‐NMR‐Spektren von Harnstoffen, Thioharnstoffen und Guanidinen

1974 • 63 citations

Nuclear magnetic resonance spectroscopy. Carbon-13 spectra of nicotine, quinine, and some Amaryllidaceae alkaloids

1971 • 62 citations

Carbon-13 magnetic resonance. XX. 4-Azaindene (pyrrocoline) and related bridgehead nitrogen heterocycles

1971 • 62 citations

Carbon-13 magnetic resonance. XXII. N-Methylpurines

1973 • 60 citations

Carbon-13 nuclear magnetic resonance spectroscopy. Spectra of the linear alkynes

1973 • 59 citations

Calculations of chemical shifts

1966 • 59 citations

Effect of cis–trans Isomerism on the Carbon-13 Chemical Shifts of Some Unsymmetrically Substituted Ethylenes

1968 • 59 citations

Carbon-13 Magnetic Resonance Study of Some Saturated Heterocyclic Compounds¹

1965 • 58 citations

Carbon‐13 chemical shifts of α,β‐unsaturated acids

1970 • 58 citations

Carbon-13 Chemical Shifts of the Carbonyl Group. II. A Correlation with CO Pi-Bond Polarity

1965 • 57 citations

Does a “Ring Current Effect” Exist for ¹³C‐Nuclear Magnetic Resonance? A Study of Bridged Annulenes

1973 • 54 citations

Carbon-13 chemical shifts of the carbonyl group. V. Observation of a deuterium isotope effect using carbon-13 field-frequency lock

1967 • 54 citations

Solvent effects in proton and¹³C N.M.R. chemical shifts of polar compounds

1965 • 50 citations

¹³C N.M.R. STUDIES: PART IV. CARBON-13 N.M.R. SPECTRA OF SOME ALKYL PHENYL KETONES

1965 • 50 citations

Proton Magnetic Resonance Studies at 220 MHz of the Histidine Residues of Staphylococcal Nuclease

1970 • 49 citations

Carbon‐13 chemical shifts of substituted nortricyclenes

1973 • 48 citations

Carbon-13 nuclear magnetic resonance of organophosphorus compounds. I. Diethyl phosphonates

1971 • 48 citations

An interpretation of1H and13C chemical shifts in substituted benzenes on the basis of M.O. charge densities

1971 • 46 citations

Carbon-13 magnetic resonance. Chemical shift additivity relationships in N-methyl-4-piperidones

1972 • 46 citations

Carbon-13 Nuclear Magnetic Resonance Spectra of Some Aromatic Amines and Imines

1964 • 46 citations

Magnetic resonance studies of triphenylcarbonium ions—II

1971 • 43 citations

Carbon-13 nuclear magnetic resonance spectra of uracil, thymine, and the 5-halouracils

1971 • 42 citations

A New Approach to Conformational Analysis. Carbon-13 Nuclear Magnetic Resonance^1,2

1966 • 42 citations

On the relationship between carbon-13 and oxygen-17 carbonyl chemical shifts andn→ π* transition energies

1970 • 42 citations

C13 Nuclear Magnetic Resonance Spectroscopy. III. Iodobenzene and Methyliodobenzenes

1963 • 40 citations

Heteronuclear magnetic double resonance measurement of carbon-13 chemical shifts in NN-dimethylformamide and related compounds

1970 • 40 citations

Carbon-13 nuclear magnetic resonance spectra of tetraalkylammonium tetraalkylborides

1974 • 39 citations

Carbon-13 magnetic resonance. XVI. Chemical shifts in acepleiadiene and acepleiadylene

1970 • 39 citations

Average-Excitation-Energy Approximation in the Calculation of Carbon-13 Chemical Shifts of Nitrogen Heterocyclics

1969 • 38 citations

Carbon-13 nuclear magnetic resonance chemical shifts of the fluoroallenes. Comparison between theory and experiment

1974 • 37 citations

Substituent-induced carbon-13 chemical shifts. Perturbation approach

1973 • 35 citations

Carbon-13 nuclear magnetic resonance spectroscopy of cobalamins and cobinamides selectively enriched with carbon-13

1973 • 35 citations

Carbon-13 nuclear magnetic resonance studies of 3-substituted pyridines

1968 • 34 citations

A Relationship between the Carbon-13 Carbonyl Chemical Shifts and n → π^* Transition Energies in Cyclic and Bicyclic Ketones

1965 • 34 citations

¹³C‐, ¹⁴N‐ und ¹H‐kernresonanzspektroskopische Untersuchungen an m‐/p‐substuierten N‐Methylpyridiniumjodiden

1971 • 33 citations

Theoretical carbon-13 nuclear magnetic resonance chemical shifts in CH5+ and C2H5+

1971 • 33 citations

Substituent effects. VII. Carbon-13 nuclear magnetic resonance of substituted cyclopropanes

1967 • 32 citations

On the Carbon-13 Chemical Shifts of Saturated Hydrocarbons

1966 • 31 citations

Carbon‐13 nuclear magnetic resonance spectroscopy—VII:para‐substituted fluorobenzenes

1972 • 29 citations

Methyl and ethyl hexafluoroantimonate and related compounds

1971 • 29 citations

1H and13C NMR spectra of benzyl compounds

1972 • 29 citations

Carbon-13 spectra of allenes

1972 • 27 citations

Carbon‐13 nuclear magnetic resonance spectroscopy: VIII—aliphatic hydrocarbon derivatives

1974 • 27 citations

Charge density and NMR parameters. Aliphatic derivatives

1971 • 27 citations

A semi-empirical LCAO-SCF molecular orbital treatment of some substituted benzenes

1967 • 27 citations

Carbon-13 magnetic resonance spectroscopy of steroids. Estra-1,3,5(10)-trienes

1973 • 26 citations

Calculation of the carbon-13 and proton chemical shifts in pyridine

1968 • 26 citations

Calculations of chemical shifts

1966 • 25 citations

Tentative interpretation of carbon-13 and hydrogen-1 nuclear magnetic resonance chemical shifts in simple methyl and ethyl derivatives

1968 • 25 citations

Electronegative atoms in the INDO [intermediate neglect of differential overlap] perturbation theory of carbon-13 chemical shifts

1973 • 24 citations

Experimental Test of the Theory of Carbon Chemical Shifts in Conjugated Molecules

1967 • 24 citations

Calculation of the Chemical Shifts by the Semi-empirical SCF MO Method for All Valence-elctron Systems

1970 • 24 citations

Use of carbon-13 nuclear magnetic resonance (Cmr) spectroscopy in biosynthetic studies. Incorporation of carboxyl and methyl carbon-13 labeled acetates into cephalosporin C

1971 • 24 citations

¹³C Nuclear magnetic resonance studies. XIV. Conformational effects on carbinyl carbon shieldings in cyclohexanols and derivatives

1969 • 23 citations

High resolution carbon-13 nuclear magnetic resonance spectra including long-range 13CH coupling constants for symmetrical meta-dihalobenzenes

1971 • 22 citations

The Use of Carbon-13 Shifts in the Structural Determination of alpha,beta-Unsaturated Acids.

1969 • 21 citations

Solvent effects on hydrogen-1,carbon-13, and silicon-29 resonances in tetramethylsilane

1971 • 20 citations

¹³C Shifts in Biphenylene and Analogous Compounds

1973 • 19 citations

Carbon‐13 magnetic resonance study of spiro compounds

1974 • 17 citations

THE ADDITIVITY OF CARBON-13 CHEMICAL SHIFTS IN THE CH₃X, C₂H₅X, i-C₃H₇X, t-C₄H₉X SERIES

1963 • 17 citations

Approximate Theories of Chemical Shift

1967 • 15 citations

Résonance magnétique nucléaire du ¹³C : effets des substituants alcoylés sur le déplacement chimique du carbone du carbonyle de quelques cétones aliphatiques

1973 • 14 citations

Carbon-13 Chemical Shift Viewed as a Constitutive Property. II. Substituted Hydrocarbons

1965 • 14 citations

Substituent Effects. V.¹ Correlation of C¹³ Chemical Shifts by Pairwise Interactions

1966 • 14 citations

Kernresonanzuntersuchungen am 1.10‐Phenanthrolin und seinen Komplexverbindungen—IV: ¹³C‐Resonanzen des freien und protonierten 1.10‐Phenanthrolins

1970 • 14 citations

Correlations of X-ray photoelectron binding energies with magnetic resonance parameters

1971 • 14 citations

Carbon-13 nuclear magnetic resonance spectroscopy. IV. Bromo-substituted ethanes and ethylenes

1971 • 12 citations

The fluorine magnetic resonance spectrum of poly(vinyl fluoride)

1971 • 12 citations

Additivity in the carbon-13 chemical shifts of 1,2-disubstituted ethanes

1972 • 10 citations

Calculs �a priori� de constantes physiques mol�culaires � partir de m�thodes SCF s�mi-empiriques. I. Influence des orbitales d dans la s�rie des chlor�thyl�nes

1973 • 10 citations

A semi‐empirical MO calculation of ¹³C chemical shifts—I: Alkanes

1971 • 10 citations

Natural abundance ¹³C NMR investigation of substituted bromobenzene using noise decoupling of proton resonances

1972 • 9 citations

Bond-angle dependence of 13C NMR chemical shifts in some carbon sp3 systems

1971 • 9 citations

Calculation of diamagnetic susceptibilities and shielding in polyatomic molecules, with analysis of wavefunctions and the importance of multicenter integrals in the theory

1972 • 8 citations

Paramagnetic Contribution to the 13C Shielding Constant in Benzene

1969 • 7 citations

Carbon-13 Chemical Shifts of Methylcyclohexanes, Cyclohexanols, α- and β-<scp>D</scp>-Glucose and their Relation to Carbon Electron Densities from the Extended Hückel and Del Re Theories

1972 • 7 citations

Considérations topologiques sur les contributions des orbitales moléculaires localisées aux constantes d'écran magnétique

1962 • 6 citations