结构化学
  ISSN 0254-5861  CN35-1112/TQ  
 
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY  2013, Vol. 32 Issue (10): 1449-1456    DOI:
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How Effective Is the Single-Point Energy Calculation in Investigating the Reaction Mechanisms? New Decarboxylation Mechanism of Pyrrole-2-Carboxylic Acid by Full Optimization with CPCM Solvation Model
CHENG Xue-Li;ZHAO Yan-Yun;HE Guo-Fang;LI Li-Qing;HAN Yin-Feng;WU Ren-Tao
a (School of Chemistry and Chemical Engineering, Taishan University, Tai’an, Shandong 271021, China)
b (Scientific Research Department, Taishan University, Tai’an, Shandong 271021, China)
c (School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China)