Internal rotation in halogen derivatives XHCC(CH3)CYO of 2-methylpropenal obtained by molecular mechanics calculations
Author:
Publisher
Elsevier BV
Subject
Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry
Reference18 articles.
1. Torsional potentials and conformational structures in chloro and bromo derivatives of propenal and propenoic acid obtained by molecular-mechanics calculations
2. Torsional potentials and conformational structures for 3-chloropropanal ClH2CCH2CHO and 3-chloropropanoyl chloride ClH2CCH2CClO and parameter values for the nonbonding interaction C(sp3) ⋯ O(carbonyl) as used in molecular-mechanics calculations
3. Non-bonded potentials for the atom—atom interactions Cl⋯OC and H⋯OC as derived from gas-phase data using molecular-mechanics calculations
4. Torsional potentials and conformational structures in the halogen substituted molecules HOCCH2X, HOCCHX2, XOCCH2X, XOCCHX2, XH2CCOCH3, X2HCCOCH3, (XH2C)2CO, (X2HC)2CO, and (X3C)2CO (X = Cl, Br) as determined by molecular-mechanics calculations
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1. van der Waals functional forms for molecular simulations;The Journal of Chemical Physics;1992-07-15
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