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• W1968377249 abstract "Minimum energy and transition state structures, dipole moments (μ), rate constants (kr), activation electronic energies (ΔE#), enthalpies (ΔH#) and Gibbs free energies (ΔG#) for rotations around Ar–CO bond of 2,4,6-trimethylbenzaldehyde and four of its derivatives, mesityl-CO–R: 1a(R=H): 1b (R=CH3); 1c(R=i-Pr); 1d(R=t-Bu) and 1e(R=Ph), as well as their corresponding more hindered analogs having the three methyl groups of the mesityl moiety replaced by three isopropyls, 2,4,6-triisopropylphenyl-CO-R: 2a(R=H), 2b(R=CH3); 2c(R=i-Pr); 2d(R=t-Bu) and 2e(R=Ph), are calculated using HF and DFT methods. The basis stes employed are STO-3G, 6-31G* and in some selected cases 6-31G**. This investigation shows that in the energy minimum of 1a, the Ar–CO dihedral angle is 0.0°, which corresponds to a planar conformation. Whereas, in 2a, a minimum energy is reached when the carbonyl moiety is about 45° out of plane with the phenyl ring. An almost orthogonal Ar–CO dihedral angle, ranging between 60 and 90°, is inferred for the other cases (1b–e and 2b–e). These are mainly the results of the interplay between resonance stabilization and steric hindrance. The ΔE#, ΔH# and ΔG# increase mostly as spatial crowdedness increases following orders of: 1a<1b<1e<1c<1d and 2a<2b<2e<2c<2d. These trends are reversed for dipole moments and calculated rate constants. Each derivative of 2 shows a higher energy barrier than its corresponding 1. The theoretical results are complementary and consistent with the experimental ones." @default.
• W1968377249 created "2016-06-24" @default.
• W1968377249 creator A5033506649 @default.
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• W1968377249 date "2003-04-01" @default.
• W1968377249 modified "2023-09-27" @default.
• W1968377249 title "Ab initio investigations of structural and energetic properties of hindered aryl alkyl ketones" @default.
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• W1968377249 doi "https://doi.org/10.1016/s0166-1280(02)00657-7" @default.
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