TY - JOUR
T1 - Structure, stability and aromaticity of bis-heteropentalenes
AU - Novak, Igor
PY - 1997/6/30
Y1 - 1997/6/30
N2 - The molecular and electronic structures of bis-heteropentalenes have been studied by density functional (DFT) calculations. The results show that the 3,2-b isomers are the most thermodynamically stable while 3,4-c isomers are the least stable. The thermodynamic stability is discussed within the framework of topological charge stabilization. The aromaticity follows a different trend from stability, with 3,4-c isomer being the most aromatic.
AB - The molecular and electronic structures of bis-heteropentalenes have been studied by density functional (DFT) calculations. The results show that the 3,2-b isomers are the most thermodynamically stable while 3,4-c isomers are the least stable. The thermodynamic stability is discussed within the framework of topological charge stabilization. The aromaticity follows a different trend from stability, with 3,4-c isomer being the most aromatic.
KW - Aromaticity
KW - DFT calculations
KW - Five-membered ring heterocycles
UR - http://www.scopus.com/inward/record.url?scp=0000803696&partnerID=8YFLogxK
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U2 - 10.1016/S0166-1280(96)05006-3
DO - 10.1016/S0166-1280(96)05006-3
M3 - Article
AN - SCOPUS:0000803696
SN - 1872-7999
VL - 398-399
SP - 315
EP - 323
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
ER -