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Structures, 13 C chemical shifts, and the occupation quotients of anti-bonding π * and bonding π orbitals of the CC triple bond along a series of push–pull alkynes (p)XC 6 H 4 C(O)CCNHC 6 H 4 Y(p) (X,Y=H, Me, OMe, NMe 2 , NO 2 , COMe, COOMe, F, Cl, Br) were computed at the DFT level (B3LYP/6-311G ** ) of theory. Both the stereochemistry...
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