Intramolecular and intermolecular contributions to the barriers for rotation of methyl groups in crystalline solids: Electronic structure calculations and solid-state NMR relaxation measurements

Journal of Organic Chemistry

Volumn 76, Issue 13, 2011, Pages 5170-5176

  Wang, Xianlong ^a   Beckmann, Peter A ^b   Mallory, Clelia W ^a,c   Rheingold, Arnold L ^d   Dipasquale, Antonio G ^d,e   Carroll, Patrick J ^c   Mallory, Frank B ^a  

^a BRYN MAWR COLLEGE   (United States)

^b UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; CARBON POSITION; CRYSTALLINE SOLIDS; ELECTRONIC STRUCTURE CALCULATIONS; ENERGY DIFFERENCES; HYDROGEN POSITIONS; INTERMOLECULAR CONTRIBUTIONS; ISOLATED MOLECULES; MEAN VALUES; METHYL GROUP; METHYL ROTATION; NMR SPIN-LATTICE RELAXATION; POLYCRYSTALLINE SOLID; ROTATION BARRIERS; SOLID STATE NMR; STANDARD DEVIATION;

ACTIVATION ENERGY; CALCULATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FUNCTIONAL GROUPS; MOLECULES; NAPHTHALENE; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYCRYSTALS;

ROTATION;

1,5 DIMETHYLNAPHTHALENE; 1,8 DIMETHYLNAPHTHALENE; 1,9 DIMETHYLPHENANTHRENE; 2,6 DIMETHYLNAPHTHALENE; 3,9 DIMETHYLPHENANTHRENE; 4,5 DIMETHYLPHENANTHRENE; 9 METHYLPHENANTHRENE; 9,10 DIMETHYLPHENANTHRENE; CARBON; HYDROGEN; METHYL GROUP; PHENANTHRENE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ELECTRICITY; ELECTRONICS; INTERMOLECULAR STRUCTURE; INTRAMOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; PROTON NUCLEAR MAGNETIC RESONANCE; RELAXATION TIME; ROTATION; SOLID STATE; SUBSTITUTION REACTION;

CRYSTALLIZATION; ELECTRONS; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NAPHTHALENES; PHENANTHRENES; QUANTUM THEORY; ROTATION; STEREOISOMERISM;

EID: 79959652016     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo2006818     Document Type: Article

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