Theoretical study of the regioselectivity of the interaction of 3-methyl-4-pyrimidone and 1-methyl-2-pyrimidone with lewis acids

Journal of Physical Chemistry A

Volumn 116, Issue 33, 2012, Pages 8608-8614

  Kasende, Okuma Emile ^a   Muya, Jules Tshishimbi ^a,b   Broeckaert, Lies ^c   Maes, Guido ^b   Geerlings, Paul ^c  

^a UNIVERSITY OF KINSHASA   (Congo)

^b UNIVERSITY OF LEUVEN   (Belgium)

^c VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BORON ATOM; DENSITY FUNCTIONAL THEORIES (DFT); ELECTROPHILICITY; HYPERCONJUGATION; LEWIS ACID; LEWIS BASE; LONE PAIR; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL BOND ORBITAL ANALYSIS; NATURAL ORBITAL ANALYSIS; OXYGEN ATOM; REACTIVITY PREDICTION; RELATIVE STABILITIES; THEORETICAL STUDY;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; FLUORINE; ISOMERS; LIGANDS; MOLECULES; OXYGEN; REGIOSELECTIVITY; SODIUM;

BORON;

1 METHYL 2 PYRIMIDONE; 1-METHYL-2-PYRIMIDONE; 3 METHYL 4 PYRIMIDONE; 3-METHYL-4-PYRIMIDONE; LEWIS ACID; PYRIMIDINONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; STEREOISOMERISM;

LEWIS ACIDS; MOLECULAR STRUCTURE; PYRIMIDINONES; QUANTUM THEORY; STEREOISOMERISM;

EID: 84866410324     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3038158     Document Type: Article

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