Journal of Molecular Structure p. 12 - 17 (2009)
Update date:2022-08-11
Topics:
Kowalczyk, Iwona
N,N-dimethyl(carboethoxymethyl)-3-phthalimidopropylammonium chloride dihydrate (1) and N,N-dimethyl(carboxymethyl)-3-phthalimidopropylammonium hydrochloride (3) have been obtained in reaction of N,N-dimethyl-3-phthalimidopropylamine with ethyl chloroacetate and chloroacetic acid, respectively. N,N-dimethyl(carboethoxymethyl)-3-phthalimido-propylammonium chloride dihydrate (1) has been characterized by FTIR and NMR spectroscopy. Moreover, for (1) and (3) B3LYP calculations have been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been presented. Both FTIR and Raman spectra of (1) are consistent with the calculated structures in the gas phase. Correlations between the experimental 1H and 13C NMR chemical shifts (δexp) of investigated compound in D2O, and the GIAO/B3LYP/6-31G(d,p) calculated magnetic isotropic shielding tensors (σcalc), δexp = a + b σcalc, are reported. The assignments of the anharmonic experimental solid state vibrational frequencies of (1) based on the calculated B3LYP/6-31G(d,p) harmonic frequencies have been made. Linear correlations between the experimental 1H and 13C chemical shifts and the computed screening constants confirm the optimized geometry.
View MoreSPRING CHEMICAL INDUSTRY CO.,LTD
Contact:86-187-66672125
Address:linchi industry park.zouping
Hubei Sky Lake Chemical Co., Ltd.
Contact:+86-27-87385545
Address:Te-2, Xijiao Chemical Park, Yuekou Town, Tianmen, Hubei, China.
Shaanxi King Stone Enterprise Company Limited
Contact:86-29-88353805,13609285751
Address:.209 Keji Road Hi-Tech industrial Develpment Zone .Xian China
Hubei Xinjing New Material Co.,Ltd
Contact:+86-27-83313147
Address:Room402.#Bthe 7th,Headquarter of Huifeng Corporation Qiaokou District,Wuhan China
Yuan Shi(SuQian)Biotechnology Co.,Ltd
website:http://www.yuanshibio.com
Contact:+86-527-84226672
Address:jiangsu suqian
Doi:10.1016/j.bmc.2016.10.036
(2017)Doi:10.1016/S0040-4039(98)01216-7
(1998)Doi:10.1002/hlca.19440270192
(1944)Doi:10.1134/S002315841105003X
(2011)Doi:10.1016/0040-4020(95)00259-B
(1995)Doi:10.1016/j.jorganchem.2003.10.012
(2004)