Torsional potentials and conformational structures for 3-chloropropanal ClH2CCH2CHO and 3-chloropropanoyl chloride ClH2CCH2CClO and parameter values for the nonbonding interaction C(sp3) ⋯ O(carbonyl) as used in molecular-mechanics calculations

Add time:08/20/2019    Source:sciencedirect.com

Gas-phase data on conformational energies and structures in the molecules CH3CH2CXO (X=H, F, Cl and Br) are used to establish parameter values for the non-bonded interaction C(sp3) ⋯ O(carbonyl) within the Morse-potential formulation. The new parameter values are: R0 = 2.90 Å, Rm = 3.55 Å and ϵ = 2.50 kcal mol−1. Torsional potentials for the molecules CH3CH2CHO (X=H, F, Cl, Br) are calculated and compared with observations. For two molecules ClH2CCH2CHO and ClH2CCH2CClO torsional potentials and conformational structures are predicted.

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