【摘要】：為了解烏洛托品(HA)和硝酸(NA)體系的成鹽反應(yīng)過程,明確成鹽機(jī)理,采用在線紅外技術(shù)跟蹤監(jiān)測分析了HA與NA生成烏洛托品一硝酸鹽(HAMN)和烏洛托品二硝酸鹽(HADN)過程中主要官能團(tuán)特征吸收峰隨時間的變化,用計算化學(xué)方法研究了HA與NA之間的相互作用。結(jié)果表明,在HA的成鹽過程中,HNO_3與HA生成HAMN的反應(yīng)很快,而HAMN到HADN的反應(yīng)相對較慢。當(dāng)硝酸達(dá)到5.97 mol·L~(-1)時,才有HADN生成。在HAMN紅外光譜中,1002,1236,690,806 cm_(-1)處出現(xiàn)了顛倒峰,這些峰為HA中C—N鍵的特征吸收峰。由于生成了HAMN,引起了C—N鍵的力常數(shù)的改變,在倒峰左右兩邊對應(yīng)處出現(xiàn)了波數(shù)為979,1024,1219,1259 cm~(-1)的吸收峰。當(dāng)有HADN析出時,不滴加硝酸,依然有HADN生成并析出,且溶液中硝酸的量呈現(xiàn)緩慢上升趨勢。在HAMN生成在過程中,HAMN吸附了周圍的硝酸分子,當(dāng)有HADN生成時,釋放硝酸分子到溶液中,供給HAMN分子繼續(xù)反應(yīng)生成新的HADN分子。用高斯軟件得到了HA和NA、HA與H_2O的優(yōu)化結(jié)構(gòu)和計算結(jié)合能值,顯示HA的硝酸體系更穩(wěn)定,該結(jié)果與實(shí)驗(yàn)結(jié)果一致。
[Abstract]:In order to understand the process of salt formation in the system of urotropine (HA) and nitric acid (na), the mechanism of salt formation was clarified. The changes of the absorption peaks of the main functional groups during the formation of urotropin-nitrate (HAMN) and urotonin dinitrates (HADN) from HA and na were analyzed by on-line infrared technique. The interaction between HA and na was studied by computational chemistry. The results showed that HNO3 reacted quickly with HA to produce HAMN in the process of HA salt formation, but the reaction from HAMN to HADN was relatively slow. When nitric acid reached 5.97 mol L ~ (-1), HADN was produced. The inversion peaks appeared at 1236690806 cm _ (-1) in HAMN infrared spectrum. These peaks are characteristic absorption peaks of C-N bond in HA. As a result of the formation of HAMN, the force constant of C-N bond is changed, and an absorption peak with a wave number of 979 ~ 1024 ~ 121919 ~ (59) cm ~ (-1) appears at the left and right sides of the inverted peak. When there is HADN precipitation, there is still HADN formation and precipitation without dropping nitric acid, and the amount of nitric acid in the solution shows a slow upward trend. During the formation of HAMN, HAMN adsorbs the surrounding nitric acid molecules. When there is HADN formation, the nitric acid molecules are released into the solution and the supply molecules continue to react to form new HADN molecules. The optimized structure and calculated binding energy of HA, NAHA-H _ 2O and H _ 2O were obtained by Gao Si software. The results show that the nitric acid system of HA is more stable, and the results are in agreement with the experimental results.
【作者單位】： 中北大學(xué)化工與環(huán)境學(xué)院;
【分類號】：O657.33;TQ560.1

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