Journal of Molecular Structure p. 221 - 232 (1991)
Update date:2022-08-11
Topics:
Maury, Catherine
Petrissans, Jean
Methylene bending mode analysis of ethyl esters of acetic and haloacetic acids XCH2CO2C2H5 where X=H(I), F(II), Cl(III), Br(IV) and I(V) reveals that in the dissolved state (CCl4) these compounds have conformations induced by rotating motion of the XCH2 and C2H5 groups ( (II), (III) and (IV) ) or by C2H5 group rotation exclusively ( (I) and (V) ).In the last case, (I) exists in gauche and anti conformations while (V) occurs in gauche-gauche and gauche-anti conformations.A theoretical study of compounds (I), (II) and (III) by the PCILO method and Onsager formalism leads to the following conclusions.The conformers of (I) have a dihedral angle (H3)C-C(H2)-O-C of 70 deg (gauche conformer) and 180 deg (anti conformer).For (II) and (III), there are four stable conformers whose dihedral angles φ3=(H3)C-C(H2)-O-C and θ=X-C-C=O values are in agreement with C2H5 and CH2X group orientations found in experimental analysis.
View MoreContact:+86-531-58668191 58668193 58668196 58661173
Address:No 55,Beixiaoxinzhuang West Street,Jinan City, Shandong Province
website:http://www.angchenchem.com
Contact:+86-510-88302099 82327577
Address:Rm. 404/405, Floor 4th, No. 983 FengXiang Road, Wuxi, China
Contact:21-7631221 15884421033
Address:326 Science and technology,Shanghai,China
Chemsigma International Co.,Ltd.
website:http://www.chemsigma.com
Contact:86-025-58748998
Address:Rm.705, 15th Building,Rd.Xinke II
Xuzhou Tianrun Chemical Co.,Ltd
website:http://www.tianrunchem.cn
Contact:86-516-83832636
Address:fuxing road
Doi:10.1039/c5ra21389d
(2015)Doi:10.1021/jo00975a006
(1972)Doi:10.1016/j.tetlet.2011.11.052
(2012)Doi:10.1246/bcsj.57.2116
(1984)Doi:10.1246/bcsj.31.1003
(1958)Doi:10.1016/j.bmcl.2020.127003
(2020)