Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets

Journal of Organic Chemistry

Volumn 74, Issue 11, 2009, Pages 4017-4023

  Jain, Rupal ^a,b   Bally, Thomas ^a   Rablen, Paul R ^c  

^a UNIVERSITY OF FRIBOURG   (Switzerland)

^b INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

^c SWARTHMORE COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; AVERAGE DEVIATION; BASIS SETS; DENSITY-FUNCTIONAL METHODS; DIFFUSE FUNCTIONS; H NMR SPECTROSCOPY; NMR CHEMICAL SHIFTS; ORGANIC MOLECULES; PROTON CHEMICAL SHIFTS; QUANTUM CHEMICAL CALCULATIONS; TEST SETS;

FORECASTING; FUNCTIONAL GROUPS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANIC SOLVENTS; QUANTUM CHEMISTRY; STEREOCHEMISTRY;

CHEMICAL SHIFT;

CHLOROFORM; ORGANIC COMPOUND;

ACCURACY; ARTICLE; CONFORMATION; DENSITY FUNCTIONAL THEORY; PREDICTION; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM CHEMISTRY;

MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; PROTONS;

EID: 66249125017     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo900482q     Document Type: Article

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