首页 | 本学科首页   官方微博 | 高级检索  
相似文献
 共查询到20条相似文献,搜索用时 359 毫秒
1.
2.
3.
4.
The infrared and Raman spectra of sodium α-, β- and γ-hydroxybutyrates and their deuterated analogues are examined in the 4000-100 cm−1 range and an assignment of the fundamental vibrations is given. Based on the localization of the asymmetric stretching vibrations νasOH and the out-of-plane vibration γOH, inter- and/or intramolecularly hydrogen-bonded forms are proposed: the low frequencies of νasOH (<3200 cm−1) and high frequencies of γOH (≈800 cm−1) argue in favour of the existence of intramolecular hydrogen bonding. Sodium α-hydroxybutyrate exhibits as a chelate ring with an intramolecular hydrogen bond between hydroxyl and carboxyl groups, whereas sodium, β-hydroxybutyrate has the two association forms with inter- and intramolecular hydrogen bonds. Sodium γ-hydroxybutyrate exists as a hydrogen-bonded polymer, with an intermolecular hydrogen bond between the hydroxyl groups and between the hydroxyl and carbonyl groups. At a crystallization temperature above 50°C, only the α- salt showed a structural change indicating the existence of intra- and intermolecular hydrogen bonds. This result is confirmed by differential scanning analysis.  相似文献   

5.
6.
Vibronic spectra of 2,3-, 2,4-, and 2,5-dimethylanilines (DMA) have been recorded in the vapor phase and analysed primarily for ascertaining the frequencies of certain low lying fundamentals (< 1000 cm−1) which were observed earlier in infrared and Raman spectra with rather poor intensities. In most cases, the investigation of vibronic spectra has supported the data observed in infrared and Raman spectra. However, a new frequency has been observed at ∼120 cm−1 in each molecule and has been assigned to the CNH2 out-of-plane wag. A detailed analysis of the vibronic spectra of these three molecules revealed that an interaction-induced blue-shift of nearly 1700 cm−1 is caused in the (0, 0) band of all the three DMAs due to an electrostatic interaction between the NH2 and CH3 groups.The normal coordinate analyses (NCA) of the above three molecules have been carried out using a general valence force field (GVFF) with 21 principal and 30 interaction force constants, assuming an averaged structure, a planar geometry, and a Cs symmetry in each case. The fundamental frequencies were mostly taken from an earlier work reported from this laboratory. Some frequencies were also picked up from the investigation of the vibronic spectra reported herein. The force field calculations were carried out using the least-squares iterative technique. During final calculations, all the 51 force constants were allowed to iterate simultaneously, which reproduced the 52 experimentally observed fundamentals out of the 54 (35a′+ 19a″) expected ones within an average error of ± 1.0% with a reasonable potential energy distribution (PED) among the various normal modes.  相似文献   

7.
8.
9.
10.
11.
12.
13.
14.
15.
16.
17.
18.
19.
20.
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号