The sulfonation of pyrrole: Choice of relevant computational procedure for quantum chemical analysis of positional orientation

Russian Chemical Bulletin

Volumn 56, Issue 8, 2007, Pages 1481-1486

  Chuvylkin, N D ^a   Nesterov, I D ^a   Belen'Kii, L I ^a  

^a N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

Author keywords

6 31G(d) and 6 31+G(d) basis sets; B3LYP, HF, and MP2 methods; Positional selectivity of substitution; Pyrrole sulfonation; Quantum chemical calculations

Indexed keywords

EID: 37749015948     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11172-007-0229-3     Document Type: Article

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