Computational investigations on base-catalyzed diaryl ether formation

Journal of Organic Chemistry

Volumn 78, Issue 11, 2013, Pages 5436-5443

  Jones, Gavin O ^a   Al Somaa, Ali ^b   O'Brien, Jeannette M ^a   Albishi, Hassan ^b   Al Megren, Hamid A ^b   Alabdulrahman, Abdullah M ^b   Alsewailem, Fares D ^b   Hedrick, James L ^a   Rice, Julia E ^a   Horn, Hans W ^a  

^a IBM ALMADEN RESEARCH CENTER   (United States)

^b KING ABDULAZIZ CITY FOR SCIENCE AND TECHNOLOGY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BINDING ENERGY; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ETHERS; FLUORINE COMPOUNDS; NEGATIVE IONS; POSITIVE IONS; REACTION INTERMEDIATES;

B3LYP DENSITY FUNCTIONAL; BASE CATALYZED; COMPUTATIONAL INVESTIGATION; ELECTRON-DEFICIENT; ELECTRON-DONATING; RATE OF REACTION; SINGLE ELECTRON; TRANSITION STATE;

METALS;

BENZENE DERIVATIVE; ETHER DERIVATIVE; FLUORIDE; FLUOROBENZENE; HALIDE; METAL; NITRITE; PHENOXIDE; POLYCYCLIC AROMATIC HYDROCARBON; POLYETHER; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; DISPERSION; ELECTRON; ENERGY; GEOMETRY; METAL BINDING; POLYMERIZATION;

EID: 84961983831     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo400550c     Document Type: Article

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