Semi-empirical calculations of the chemical shifts of nuclei other than protons

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

1971 • 9,621 citations

Self-consistent perturbation theory of diamagnetism

1974 • 4,182 citations

Atomic Shielding Constants

1930 • 2,758 citations

The Theory of Electric and Magnetic Susceptibilities

1932 • 2,130 citations

Magnetic Shielding of Nuclei in Molecules

1950 • 1,380 citations

The Theory of Complex Spectra

1929 • 1,198 citations

Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility

1972 • 1,175 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

Theory of Nuclear Magnetic Shielding in Molecules. I. Long-Range Dipolar Shielding of Protons

1957 • 576 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

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

A Note on the Fluorine Resonance Shifts

1954 • 403 citations

Atomic Shielding Parameters

1964 • 395 citations

Approximations to Hartree—Fock Perturbation Theory

1966 • 357 citations

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

1961 • 330 citations

Proton-enhanced nuclear induction spectroscopy 13C chemical shielding anisotropy in some organic solids

1972 • 322 citations

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

1964 • 316 citations

The determination of π-electron densities in azulene from C13 and H1 nuclear resonance shifts

1961 • 312 citations

Medium Effects in Proton Magnetic Resonance. I. Gases

1962 • 292 citations

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

1963 • 286 citations

The Theory of Complex Spectra

1930 • 242 citations

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

1972 • 234 citations

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

1961 • 229 citations

Carbon-13 magnetic resonance studies of amino acids and peptides

1968 • 224 citations

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

1964 • 221 citations

Calculation of Diamagnetic Shielding in Molecules

1968 • 207 citations

Empirical evaluation of the individual elements in the nuclear diamagnetic shielding tensor by the atom dipole method

1972 • 207 citations

A Precise Correlation of Nuclear Magnetic Shielding in m- and p-Substituted Fluorobenzenes by Inductive and Resonance Parameters from Reactivity

1957 • 204 citations

.sigma.-Aryl compounds of nickel, palladium, and platinum. Synthesis and bonding studies

1974 • 202 citations

Chemische Verschiebungen in der kernmagnetischen Resonanz von ¹⁷O in organischen Verbindungen

1961 • 192 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

Nitrogen NMR Spectroscopy

1972 • 177 citations

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

1968 • 173 citations

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

1975 • 168 citations

Zur Interpretation ²⁹Si‐NMR‐chemischer Verschiebungen

1973 • 164 citations

Study of 13C Chemical Shifts in Substituted Benzenes

1965 • 158 citations

Theoretical Interpretation of 31P NMR Chemical Shifts. I

1966 • 155 citations

Carbon‐13 chemical shifts of bicyclic compounds

1970 • 151 citations

Carbon-13 nuclear magnetic resonance of biologically important aromatic acids. I. Chemical shifts of benzoic acid and derivatives

1972 • 150 citations

Theory of linear electric field shifts in carbon-13 nuclear magnetic resonance

1975 • 145 citations

Interpretation of the proton and nitrogen chemical shifts of pyridine and pyridinium cation

1964 • 143 citations

Electron Distribution in Molecules. I. F¹⁹ Nuclear Magnetic Shielding and Substituent Effects in Some Benzene Derivatives¹

1952 • 139 citations

The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules

1966 • 137 citations

Nuclear magnetic resonance in diamagnetic materials. The theory of chemical shifts

1962 • 137 citations

Magnetic Shielding and Susceptibility Anisotropies

1974 • 137 citations

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

1971 • 136 citations

Substituent effects, electronic transmission, and structural dependence of .pi. delocalization as studied with the p-fluorophenyl tag

1972 • 132 citations

Perturbed Hartree—Fock Calculations. III. Polarizability and Magnetic Properties of the HF Molecule

1964 • 131 citations

Perturbed Hartree—Fock Calculations. II. Further Results for Diatomic Lithium Hydride

1964 • 130 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

Nitrogen-14 nuclear magnetic resonance of azoles and their benzo-derivatives

1972 • 119 citations

Carbon-13 Nuclear Magnetic Resonance Spectra of Olefins and Other Hydrocarbons

1963 • 114 citations

Carbon-13 magnetic resonance. XV. Nonalternant hydrocarbons

1970 • 113 citations

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

1971 • 111 citations

Fluorine chemical shifts

1971 • 108 citations

A reparametrization of the CNDO method I. Hydrocarbons

1969 • 107 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

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

1968 • 100 citations

Electron Distribution in Molecules. II. Proton and Fluorine Magnetic Resonance Shifts in the Halomethanes

1953 • 100 citations

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

1968 • 99 citations

Chemical Shifts and Pi-Electron Densities in Substituted Benzenes

1964 • 99 citations

Simple Evaluation of the Paramagnetic Part of the Proton Magnetic Shielding Constant

1962 • 97 citations

Nuclear magnetic relaxation by spin-rotation interaction.

1970 • 93 citations

Anisotropy of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>13</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Chemical Shift in Calcite

1958 • 93 citations

Cyclononatetraenide. A Ten-π-Electron Aromatic System

1965 • 90 citations

The effects of π-electron distribution and intramolecular electric fields on the¹⁹F N.M.R. shielding in substituted perfluorobenzenes

1964 • 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

Oxygen-17 nuclear magnetic resonance of inorganic compounds

1962 • 86 citations

Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H₂O, NH₃, CH₄, and CH₃F

1970 • 82 citations

Spin Rotation Constant and Rotational Magnetic Moment of 13C16O

1968 • 80 citations

Magnetic Properties and Dipole Moment of CO

1968 • 78 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

A CNDO [complete neglect of differential overlap]/2 theoretical study of substituent effects on electronic distributions in fluorine molecular orbitals. Comparison with meta- and para-substituent fluorine nuclear magnetic resonance shifts

1970 • 76 citations

14NH3 Hyperfine Structure and Quadrupole Coupling

1970 • 75 citations

The interpretation of carbon nuclear magnetic resonance shifts

1971 • 75 citations

Nitrogen-14 nuclear magnetic resonance. VI. Trigonally hybridized nitrogen atoms

1968 • 75 citations

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

1972 • 71 citations

Infrared intensities as a quantitative measure of intramolecular interactions. XIII. Molecular orbital calculations of the intensities of ring-stretching bands of substituted benzenes

1970 • 68 citations

Perturbed Hartree—Fock Calculations. V. Magnetic Properties of the BH Molecule

1965 • 66 citations

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

1971 • 62 citations

Stable carbocations. CLXXIX. Correlation of carbon-13 chemical shifts and CNDO/2 charge distributions in phenylcarbenium ions and related phenyl substituted onium ions

1975 • 61 citations

Self-Consistent Molecular-Orbital Methods. VII. Convergence of Gaussian Expansions of Slater-Type Atomic Orbitals in Calculations of First- and Second-Order Properties

1970 • 59 citations

Carbon-13 NMR spectra of coumarin and methoxycoumarins—a reinvestigation of charge density/Chemical Shift Relations

1975 • 59 citations

Calculations of chemical shifts

1966 • 59 citations

Perturbed Hartree—Fock Calculations. IV. Second-Order Properties of the Fluorine Molecule

1964 • 59 citations

Nitrogen-14 nuclear magnetic resonance of some six-membered aromatic heterocycles

1971 • 56 citations

Carbon-13 and nitrogen-15 nuclear magnetic resonance spectroscopy of nitrile oxides and related reaction products. Unexpected carbon-13 and nitrogen-15 nuclear magnetic resonance parameters of 2,4,6-trimethylbenzonitrile oxide

1973 • 56 citations

Magnetic Shielding in Some Diatomic Molecules

1962 • 54 citations

Relationship between Pi-Electronic Distributions and F19 NMR Shielding in Para-Substituted Fluorobenzenes

1963 • 54 citations

Chemical shift calculations for carbon, nitrogen and oxygen in simple molecules

1970 • 53 citations

Carbon-13 Magnetic Resonance Study of Alkyl Cyanides, Isocyanides, Isocyanates, and Isothiocyanates

1965 • 52 citations

C13 Chemical Shifts in CO and CO2

1960 • 52 citations

15N magnetic shielding anisotropies in 15N15NO

1973 • 51 citations

Substituent effects. X. Improved treatment (FMMF) of substituent effects

1971 • 51 citations

CONCERNING THE ORTHO SHIFT IN PROTON AND FLUORINE MAGNETIC RESONANCE OF SOME CONJUGATED HYDROCARBONS

1965 • 51 citations

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

1965 • 50 citations

Theory of NMR Chemical Shifts in Conjugated Fluorine Compounds

1963 • 49 citations

High resolution NMR of 15N in solids

1972 • 49 citations

Extended H�ckel method charge distributions and the chemical shift

1966 • 49 citations

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

1971 • 46 citations

19F Chemical Shift Tensor in Group II Difluorides

1972 • 46 citations

Magnetic properties of polyatomic molecules. III. Magnetic shielding constants of heavy nuclei in H217O, 14NH3, 13CH4 and 13CH3F

1970 • 45 citations

Observation of Chemical Shifts of O17 Nuclei in Various Chemical Environments

1955 • 43 citations

Magnetic resonance studies of triphenylcarbonium ions—II

1971 • 43 citations

Electronic properties of di-, tri-, tetra-, and hexacoordinate sulfur substituents

1972 • 43 citations

Chemical-Shift Anisotropy and Nuclear Quadrupole Coupling Constant of 14N in Methyl Isocyanide

1970 • 42 citations

A semi-empirical self consistent field molecular orbital calculation on pyridine and pyridinium ion including all valence electrons

1968 • 42 citations

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

1970 • 42 citations

The relative importance of .pi. inductive effects and polar field effects on fluorine-19 chemical shifts in aromatic derivatives

1976 • 41 citations

Substituent Effects. VII.¹ The ¹⁹F Nuclear Magnetic Resonance Spectra of Substituted 1- and 2-Fluoronaphthalenes²

1967 • 40 citations

Electronic properties of three-membered rings. II. Transmission of conjugation by the cyclopropane ring

1969 • 40 citations

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

1970 • 40 citations

Theoretical studies of heavy-atom magnetic shielding in some small polyatomic molecules

1974 • 39 citations

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

1969 • 38 citations

Calculation of the diamagnetic component of the nuclear screening constant for C, N, O and F

1976 • 38 citations

Nitrogen nuclear magnetic resonance. Part I. The nitroso (nitrosyl) group

1970 • 37 citations

Calculation of carbon-13 chemical shifts in simple hydrocarbons

1973 • 36 citations

Substituent Effects. VI.^1,2 Fluorine Nuclear Magnetic Resonance Spectra of 3'- and 4'-Substituted 4-Fluorobiphenyls and 3″-Substituted 4-Fluoroterphenyls

1966 • 36 citations

Nuclear magnetic resonance studies of 13 C-enriched acetylene

1973 • 36 citations

On a Perturbed Hartree-Fock Study of the Magnetic Susceptibility and the 13C and 17O NMR Shielding Constants in Formaldehyde with Slater Basis Sets

1972 • 36 citations

.pi.-Electron transmission of substituent polar effects on fluorine nuclear magnetic resonance shielding

1975 • 35 citations

Substituent-induced carbon-13 chemical shifts. Perturbation approach

1973 • 35 citations

Chemical Shifts of 14N in the NMR Spectra of Linear Triatomic Molecules and Ions

1966 • 35 citations

A fluorine nuclear magnetic resonance shielding study of substituent effects on charge distributions in benzophenone and its Lewis acid adducts

1967 • 35 citations

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

1968 • 34 citations

Theoretical Interpretation of 31P NMR Chemical Shifts. II. Unsymmetrical Molecules

1966 • 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-NMR and CNDO/2 calculations of compounds containing SP-hybridised carbon. Acetylenes and cumulenes.

1973 • 34 citations

Problems in Perturbation Theory Calculation of Diamagnetic Susceptibility and Nuclear Magnetic Shielding in Molecules. Illustration with the Hydrogen Atom

1961 • 33 citations

Chapter 1 Chemical shift calculations

1967 • 33 citations

Nitrogen-14 nuclear magnetic resonance—V1–4

1967 • 32 citations

Molecular orbital theory of carbon NMR chemical shifts

1970 • 31 citations

All valency electron molecular orbital calculations

1967 • 30 citations

Oxygen-l7 nuclear magnetic resonance. Part I. Oxygen–nitrogen groupings

1974 • 30 citations

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

1972 • 29 citations

The N.M.R. spectrum and configuration of decafluorobiphenyl

1964 • 29 citations

Some correlations involving 13C chemical shifts of monosubstituted derivatives of hexafluorobenzene

1973 • 29 citations

GIAO studies of magnetic shielding in FHF- and HF

1976 • 28 citations

Nitrogen-15 nuclear magnetic resonance spectroscopy. Nitrogen-15 chemical shifts determined from natural-abundance spectra

1974 • 27 citations

13C Nuclear magnetic resonance studies of the oriented molecules in the liquid crystal solvent. Anisotropy of 13C shielding constants in 13CH3I and 13CH3CN

1970 • 27 citations

Nuclear magnetic resonance spectroscopy. Nitrogen-15 and carbon-13 spectra of complexes of ethylenediaminetetraacetic acid (EDTA) with closed-shell metal ions

1973 • 27 citations

Charge density and NMR parameters. Aliphatic derivatives

1971 • 27 citations

Carbon-13 spectra of allenes

1972 • 27 citations

A study of ¹³C–¹⁵N couplings and revised ¹³C shieldings in ¹⁵N-enriched E-acetophenone oximes

1976 • 26 citations

Substituent effects. XI. Polar and .pi.-electron substituent effects by fluorine-19 nuclear magnetic resonance

1973 • 26 citations

Nitrogen-14 nuclear magnetic resonance of azine-N-oxides

1976 • 26 citations

Theoretical Interpretation of 31P NMR Chemical Shifts. III. Phosphorus with Five Like Substituents

1966 • 26 citations

Calculations of chemical shifts

1966 • 25 citations

Zur theoretischen Interpretation von NMR-chemischen Verschiebungen tetrakoordinierter Zentralatome

1975 • 25 citations

Anisotropy of the 13C Chemical Shift in Hydrogen Cyanide

1971 • 25 citations

Calculation of Nitrogen Chemical Shifts

1968 • 25 citations

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

1973 • 24 citations

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

1970 • 24 citations

Nitrogen nuclear magnetic resonance spectroscopy. Part V. Diazirine, diazomethane, and related azo-, diazo-, and tetra-azo-compounds, some comments on dinitrogen as a ligand, and an improved absolute scale for nitrogen shielding

1975 • 23 citations

Theoretical calculation of 13C chemical shielding anisotropy in some organic compounds

1974 • 23 citations

Magnetic double resonance studies of carbon-13 and nitrogen-15 chemical shift anisotropies in methyl cyanide partially oriented in a nematic liquid crystal

1975 • 23 citations

The construction and working of a wide line nuclear magnetic resonance spectrometer and the measurements of some chemical shifts

1959 • 22 citations

An INDO investigation of the stereochemistry and N.M.R. parameters of the pyridinaldehydes

1973 • 21 citations

CNDO calculations of diamagnetic shielding in molecules

1970 • 21 citations

Substituent effects. XII. Substituent effects by fluorine-19 NMR

1975 • 21 citations

14N NMR studies on some azolopyridines using a differential saturation method

1976 • 20 citations

Magnetic Properties of the Li2 Molecule

1965 • 20 citations

(Main-Group)-Metallomethyl substituent effects by 19F resonance: Effect of aryl ring size

1972 • 20 citations

Struktur‐Reaktivitätsuntersuchungen mit heterosubstituierten Nitrilen—VII:¹³C‐, ¹⁴N‐ und ¹⁹F‐NMR‐Spektroskopische Untersuchungen an Verbindungen vom Typ ArXCN

1973 • 19 citations

Nitrogen-14 nmr evidence for the pentazole ring structure

1975 • 18 citations

Zur theoretischen Interpretation von NMR-chemischen Verschiebungen tetrakoordinierter Zentralatome

1976 • 17 citations

Nitrogen magnetic resonance spectroscopy. Correlation of methyl aniline chemical shifts with INDO molecular orbital parameters

1974 • 17 citations

Fluorine chemical shifts in aromatic systems

1966 • 17 citations

Polar field effects on fluorine-19 chemical shifts. Important effect

1975 • 17 citations

¹⁴N nuclear magnetic resonance of some monosubstituted pyridines

1972 • 16 citations

A 14N NMR study of the isomeric structures of urea and its analogues

1976 • 16 citations

Calculations of chemical shifts

1966 • 16 citations

Properties of pyridine and pyrazine from ab initio molecular orbital wave functions

1973 • 16 citations

Electric fields in fluorocyclohexanes and the magnitude of¹⁹F chemical shifts

1965 • 16 citations

Carbon-13 nmr spectra and excess positive charge densities for mesitylenonium ion

1968 • 16 citations

Nitrogen-14 nuclear magnetic resonance and molecular orbitals in nitrocarbanion systems

1970 • 15 citations

A Comparative 19F NMR study of electronic effects in some fluoroaryl compounds of antimony and bismuth and in their carbon and nitrogen analogues

1973 • 15 citations

Nitrogen-14 and -15 nuclear magnetic resonance spectroscopy. Part III. The diamagnetic correction and the absolute scale of nitrogen chemical shift

1970 • 15 citations

INDO Calculation of¹³C Chemical Shifts by the Finite Perturbation Method

1974 • 15 citations

A 19F NMR investigation of the transmission of electronic effects through tin-aromatic carbon bonds

1973 • 15 citations

Approximate Theories of Chemical Shift

1967 • 15 citations

Nitrogen NMR chemical shifts of some simple azines interpreted by INDO molecular orbital calculations

1974 • 14 citations

CNDO calculations: Electronic spectra and nitrogen-14 N.M.R. shielding constants for some small nitrogen ions

1969 • 13 citations

¹⁹F nuclear magnetic resonance studies of aromatic compounds. Part II. The¹⁹F chemical shifts in meta- and para-substituted fluorobenzenes, and 4-substituted 3′- and 4′-fluoro-trans-stilbenes

1972 • 13 citations

Theoretical Calculation of¹³C Chemical Shielding Anisotropy in Some Organic Compounds. II.

1975 • 12 citations

Nitrogen Chemical Shifts of Substituted Pyridines

1969 • 12 citations

Fluorine-19 Nuclear Magnetic Shielding in Some Monofluorinated Compounds

1960 • 12 citations

Carbon-13 nuclear magnetic resonance spectra and electronic densities of symmetrical naphthyridines

1973 • 12 citations

Nuclear Magnetic Resonance of Aromatic Heterocyclics. V. The 1H 19F Spectra of Substituted Fluorothiophenes. NMR Parameters and Substituent Effects.

1971 • 12 citations

FF coupling constants in dichlorotetrafluorocyclopropanes

1970 • 12 citations

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

1971 • 12 citations

Fluorine chemical shielding in CH3F

1973 • 12 citations

Properties of First-Row Atoms and Ions Calculated from ``Empirical'' Nonrelativistic Energies

1964 • 12 citations

a priori Calculations of molecular physical constants: II—an improvement in chemical shift calculations using a modified version of the CNDO/S method

1976 • 11 citations

Calculations of chemical shifts

1966 • 11 citations

Through-bond and through-space effects on proton chemical shifts. The magnetic anisotropy effects of freely rotating -XY₃groups upon distant protons

1971 • 11 citations

Fluorine-19 nuclear magnetic resonance study of transmission of conjugation by the oxiran ring

1970 • 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

Theoretical Determination of the Principal Axes of 13C Chemical Shielding Tensors and their Relationship to the Anisotropies in Some Organic Compounds

1975 • 10 citations

14N NMR of some monosubstituted pyridines

1973 • 9 citations

Charge distribution and structure of alkynyl cations. INDO study

1975 • 9 citations

Nitrogen nuclear magnetic resonance spectroscopy. Part IV. The azo-compounds and hyponitrite ion

1971 • 9 citations

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

1972 • 9 citations

The relationship between charge density and the chemical shifts of fluorine nuclei in aromatic compounds

1968 • 8 citations

Carbon‐13 magnetic resonance spectra of quaternary ammonium salts derived from enamino ketones

1974 • 8 citations

The chemical shift. II. A study of ¹⁴N chemical shifts in nitrogen–oxygen–halogen compounds

1970 • 8 citations

Molecular orbital calculations of¹⁹F N.M.R. chemical shifts in fluorothiophenes

1971 • 8 citations

Fluorine-19 nuclear magnetic resonance study of transmission of electronic effects through the amide linkage

1971 • 8 citations

Paramagnetic contribution of magnetic shielding constant in some tetrahedral and octahedral molecules

1973 • 8 citations

Gauge invariance and average excitation energy approximation in the theory of nuclear magnetic shielding

1970 • 8 citations

Paramagnetic Contribution to the 13C Shielding Constant in Benzene

1969 • 7 citations

The chemical shift. I. Approximate theory and application to first row binary fluorides

1970 • 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

Symmetry enforced gauge invariance of nuclear magnetic shielding constants

1973 • 7 citations

Semi-empirical chemical shift calculations: nitrogen and oxygen in the lower nitroalkanes, and the nitrate, nitronium, and nitrite ions

1973 • 7 citations

³¹P N.M.R. chemical shifts

1969 • 7 citations

The interpretation of some 19F chemical shifts

1975 • 7 citations

The Carbon-13 Chemical Shift ofn-Butane

1973 • 6 citations

Uncoupled Hartree-Fock calculations of the¹³C shielding by means ofab initioand NEMO-wavefunctions

1973 • 6 citations

Calculation of the oxygen chemical shifts due to solvent-solute interactions in electrolyte solutions

1974 • 5 citations

Semiempirische SCF-LCAO-MO-Rechnungen als Zuordnungshilfe für ¹³C-chemische Verschiebungen / Semiempirical SCF-LCAO-MO-calculations as an Aid for the ¹³C-shift Determination

1975 • 5 citations

Mo-theoretische Versuche zur Vorhersage der unterschiedlichen chemischen Verschiebungen von E- und Z-Oximen / MO Theoretical Attempt for the Calculation of the Different ¹³C Shifts of E- and Z-oximes

1974 • 5 citations

Continuum Contributions to Molecular Diamagnetic Susceptibilities

1964 • 5 citations

Magnetische Abschirmungstensoren für ¹³C und ¹⁵N in organischen Festkörpern

1975 • 5 citations

A calculation of nitrogen chemical shifts for the methyl amines and methylamine hydrochlorides

1973 • 4 citations

Nahordnung in Flüssigkeiten, IV LCAO‐MO‐Modellrechnungen zur Lösungsmittelabhängigkeit der ¹³C‐NMR‐Verschiebung

1975 • 3 citations

Studies on the Magnetic Resonance Spectra in Aliphatic Systems. III M-CNDO/2 Calculation and NMR Parameters of CH&lt;SUB&gt;3&lt;/SUB&gt;R

1973 • 2 citations

Kurze Mitteilungen. Zur theoretischen Interpretation der ³¹P-NMR-chemischen Verschiebungen hexakoordinierter Phosphorverbindungen

1976 • 2 citations

Carbon-13 Chemical Shifts of Aliphatic Systems. II. On the CNDO/2 Calculation and C-13 Chemical Shift of Substituted Methane Series

1972 • 2 citations

Calculation of carbon‐13 n.m.r. shielding constants of carbocations

1976 • 1 citations