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Quantum study on the electrocyclic reactions of CH 2 CHCHCHX (XH, F, Cl)
Author(s) -
Deng Ping,
Li LaiCai,
Tian AnMin,
Wong NingBew
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20159
Subject(s) - chemistry , chlorine atom , hydrogen atom , transition state , density functional theory , computational chemistry , quantum chemical , conformational isomerism , chlorine , atom (system on chip) , hydrogen , oxygen atom , ab initio , fluorine , molecule , catalysis , group (periodic table) , medicinal chemistry , organic chemistry , computer science , embedded system
The microscopic mechanisms of the electrocyclic reactions for cis ‐1,3‐butadiene and its monofluoro‐, monochloroderivatives have been studied by density functional theory (DFT), using the B3LYP method and 6‐311++G** basis sets. We optimized the geometric configurations of reactants, transition states, and products; verified all the probable transition states through vibrational analysis; and calculated the relative single‐point energies at the QCISD(T)/6‐311++G**//B3LYP/6‐311++G**. The results show that the monofluoro‐, monochloroderivatives of cis ‐1,3‐butadiene both have two conformers; the reactant favors the electrocyclic reaction when one outboard hydrogen atom of the CH 2 groups is substituted by the fluorine or chlorine atom. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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