高等学校化学学报 ›› 2019, Vol. 40 ›› Issue (5): 932.doi: 10.7503/cjcu20180648
收稿日期:
2018-09-21
出版日期:
2019-05-06
发布日期:
2019-01-09
作者简介:
联系人简介: 王惠钢, 男, 博士, 教授, 主要从事极端条件分子间作用力的高分辨拉曼光谱原位在线研究. E-mail:
基金资助:
LIU Qiuna, XU Wenwen, LIU Maozhu, WANG Huigang*(), ZHENG Xuming
Received:
2018-09-21
Online:
2019-05-06
Published:
2019-01-09
Contact:
WANG Huigang
E-mail:zdwhg@163.com
Supported by:
摘要:
根据C=O振动的各向同性和各向异性拉曼光谱和红外光谱特点讨论研究了丙酸酐分子的局部有序排列以及振动耦合机理. 利用三级联共聚焦拉曼光谱仪测定了不同浓度丙酸酐的各向同性与各向异性拉曼光谱图, 分别采集了丙酸酐在四氯化碳和甲醇中的光谱以及不同极性溶剂中的光谱, 具体分析了丙酸酐C=O振动模的浓度效应、 溶剂效应以及拉曼光谱非一致效应(NCE). 结果表明, 丙酸酐C=O振动模的NCE效应随着浓度的降低而减小; 随着溶剂极性的减小而增加. 利用密度泛函理论的B3LYP-D3/31-311G(d,p)基组计算了丙酸酐单体和二聚体的几何稳定构型, 用聚集态理论模型解释了丙酸酐分子的NCE效应、 浓度效应与溶剂效应. 理论计算结果与实验结果相吻合.
中图分类号:
TrendMD:
刘秋娜, 许文文, 刘茂祝, 王惠钢, 郑旭明. 高分辨偏正拉曼光谱对丙酸酐C=O振动模的拉曼光谱非一致效应研究. 高等学校化学学报, 2019, 40(5): 932.
LIU Qiuna,XU Wenwen,LIU Maozhu,WANG Huigang,ZHENG Xuming. Study on Raman Spectroscopy Non-coincidence Effect of Propionic Anhydride C=O Vibration Mode†. Chem. J. Chinese Universities, 2019, 40(5): 932.
Fig.2 The most stable geometry of propionic anhydride monomer and dimer in the gas phase calculated at the B3LYP/6-311G(d, p) level (A) Monomer; (B) dimer-top view; (C) dimer-side view.
Mode | Calculated | Experimental | Description | ||||
---|---|---|---|---|---|---|---|
Monomer | Dimer | Raman shiftc/ cm-1 | IR, cm-1 | ||||
Frequency/cm-1 | D. ratio | Frequencya/cm-1 | D. ratiob | ||||
ν1 | 3119 | 0.74 | 3132/3132 | 0.69/0.75 | Stre(C16H17) | ||
ν2 | 3115 | 0.75 | 3123/3123 | 0.46/0.75 | Stre(C1H5) | ||
ν3 | 3112 | 0.70 | 3132/3132 | 0.62/0.75 | Stre(C1H3) | ||
ν4 | 3112 | 0.68 | 3108/3108 | 0.46/0.75 | Stre(C16H18) | ||
ν5 | 3087 | 0.62 | 3103/3102 | 0.66/0.75 | Stre(C13H14) | ||
ν6 | 3066 | 0.73 | 3076/3076 | 0.58/0.75 | Stre(C2H7) | ||
ν7 | 3044 | 0.06 | 3048/3047 | 0.11/0.57 | Stre(C13H15) | ||
ν8 | 3044 | 0.01 | 3045/3045 | 0.01/0.75 | Stre(C16H18) | ||
ν9 | 3043 | 0.20 | 3043/3043 | 0.07/0.75 | Stre(C16H19) | ||
ν10 | 3039 | 0.07 | 3043/3043 | 0.75/0.09 | Stre(C2H6) | ||
ν11 | 1871 | 0.18 | 1850/1845 | 0.75/0.04 | Stre(O12C11) | ||
ν12 | 1825 | 0.19 | 1822/1813 | 0.03/0.75 | 1801vs | 1797w | Stre(O9C8) |
ν13 | 1504 | 0.75 | 1510/1510 | 0.75/0.75 | Bend(H17C16H19) | ||
ν14 | 1503 | 0.75 | 1504/1504 | 0.75/0.75 | 1450vs | 1463w | Tore(H4C1C2C8H3C1C2C8) |
ν15 | 1496 | 0.75 | 1498/1498 | 0.75/0.64 | Bend(H18C16H17) | ||
ν16 | 1495 | 0.75 | 1495/1495 | 0.75/0.74 | Bend(H4C1H3) | ||
ν17 | 1461 | 0.75 | 1452/1451 | 0.75/0.75 | Bend(H15C13H14) | ||
ν18 | 1460 | 0.72 | 1448/1445 | 0.75/0.75 | 1428s | 1423w | Bend(H7C2H6) |
ν19 | 1424 | 0.36 | 1426/1426 | 0.31/0.75 | Bend(H3C1H5) | ||
ν20 | 1424 | 0.73 | 1419/1419 | 0.75/0.30 | Bend(H18C16H17) | ||
ν21 | 1382 | 0.61 | 1387/1385 | 0.75/0.75 | Tors(H7C2C8O10) | ||
ν22 | 1379 | 0.72 | 1383/1382 | 0.75/0.53 | Tors(H14C13C11O10) | ||
ν23 | 1293 | 0.70 | 1297/1294 | 0.30/0.75 | 1318s | 1317w | Bend(H14C13H16) |
ν24 | 1283 | 0.75 | 1293/1292 | 0.75/0.75 | Bend(H6C2H1,) | ||
ν25 | 1162 | 0.50 | 1158/1157 | 0.75/0.48 | Stre(O10C8) | ||
ν26 | 1115 | 0.75 | 1119/1119 | 0.75/0.60 | Tors(H14C13C11O10) | ||
ν27 | 1111 | 0.34 | 1113/1111 | 0.59/0.75 | Tors(H6C2C8O10) | ||
ν28 | 1106 | 0.44 | 1108/1107 | 0.75/0.62 | TORS(H19C16C13C11) | ||
Mode | Calculated | Experimental | Description | ||||
Monomer | Dimer | Raman shiftc/ cm-1 | IR, cm-1 | ||||
Frequency/cm-1 | D. ratio | Frequencya/cm-1 | D. ratiob | ||||
ν29 | 1094 | 0.07 | 1101/1091 | 0.75/0.07 | Stre(C1C2) | ||
ν30 | 1044 | 0.70 | 1058/1040 | 0.75/0.41 | Stre(C13C11) | ||
ν31 | 1025 | 0.71 | 1032/1020 | 0.75/0.47 | Stre(C1C2) | ||
ν32 | 1000 | 0.40 | 1003/1002 | 0.75/0.32 | Stre(C16C13) | ||
ν33 | 905 | 0.31 | 911/911 | 0.75/0.08 | Stre(O10C8) | ||
ν34 | 824 | 0.61 | 827/827 | 0.75/0.31 | 829vs | Tors(H18C16C13C11) | |
ν35 | 818 | 0.73 | 822/821 | 0.75/0.63 | Tors(H3C1C2C8) Out(O9C2O10C8) | ||
ν36 | 775 | 0.12 | 777/776 | 0.06/0.75 | Stre(C11C13) | ||
ν37 | 679 | 0.61 | 684/684 | 0.53/0.75 | Bend(O9C8O10) | ||
ν38 | 642 | 0.75 | 636/635 | 0.75/0.75 | Bend(O12C11O10) | ||
ν39 | 564 | 0.74 | 565/560 | 0.74/0.75 | TORS(C1C2C8O10) | ||
ν40 | 530 | 0.59 | 534/529 | 0.75/0.40 | TORS(C16C13C11O10) | ||
ν41 | 444 | 0.74 | 436/436 | 0.75/0.70 | Bend(O12C11O10) | ||
ν42 | 345 | 0.29 | 347/346 | 0.75/0.22 | Bend(C1C2C8) | ||
ν43 | 296 | 0.16 | 304/302 | 0.75/0.12 | Bend(C11O10C8) | ||
ν44 | 251 | 0.75 | 254/249 | 0.71/0.75 | Bend(C1C2O8) | ||
ν45 | 216 | 0.58 | 231/230 | 0.72/0.75 | TORS(H18C16C13C11) | ||
ν46 | 204 | 0.67 | 227/223 | 0.75/0.71 | TORS(H3C1C2C8) | ||
ν47 | 143 | 0.52 | 155/149 | 0.75/0.58 | Bend(C11O10C8) | ||
ν48 | 100 | 0.69 | 137/127 | 0.75/0.75 | TORS(C11O10C8C2) | ||
ν49 | 57 | 0.74 | 108/108 | 0.75/0.63 | TORS(C1C2C8O10) | ||
ν50 | 46 | 0.54 | 106/103 | 0.75/0.53 | TORS(C11O10C8C2) | ||
ν51 | 19 | 0.72 | 89/80 | 0.75/0.75 | TORS(C13C11O10C8) | ||
ν52 | 72/64 | 0.74/0.75 | Relative rotation | ||||
ν53 | 50/27 | 0.71/0.75 | Relative translation | ||||
ν54 | 25/6.84 | 0.74/0.73 | Relative translation |
Table 1 B3LYP/6-311G(d,p) calculation of the frequency of propionic anhydride monomer and dimer, depolarization ratio(D. ratio)
Mode | Calculated | Experimental | Description | ||||
---|---|---|---|---|---|---|---|
Monomer | Dimer | Raman shiftc/ cm-1 | IR, cm-1 | ||||
Frequency/cm-1 | D. ratio | Frequencya/cm-1 | D. ratiob | ||||
ν1 | 3119 | 0.74 | 3132/3132 | 0.69/0.75 | Stre(C16H17) | ||
ν2 | 3115 | 0.75 | 3123/3123 | 0.46/0.75 | Stre(C1H5) | ||
ν3 | 3112 | 0.70 | 3132/3132 | 0.62/0.75 | Stre(C1H3) | ||
ν4 | 3112 | 0.68 | 3108/3108 | 0.46/0.75 | Stre(C16H18) | ||
ν5 | 3087 | 0.62 | 3103/3102 | 0.66/0.75 | Stre(C13H14) | ||
ν6 | 3066 | 0.73 | 3076/3076 | 0.58/0.75 | Stre(C2H7) | ||
ν7 | 3044 | 0.06 | 3048/3047 | 0.11/0.57 | Stre(C13H15) | ||
ν8 | 3044 | 0.01 | 3045/3045 | 0.01/0.75 | Stre(C16H18) | ||
ν9 | 3043 | 0.20 | 3043/3043 | 0.07/0.75 | Stre(C16H19) | ||
ν10 | 3039 | 0.07 | 3043/3043 | 0.75/0.09 | Stre(C2H6) | ||
ν11 | 1871 | 0.18 | 1850/1845 | 0.75/0.04 | Stre(O12C11) | ||
ν12 | 1825 | 0.19 | 1822/1813 | 0.03/0.75 | 1801vs | 1797w | Stre(O9C8) |
ν13 | 1504 | 0.75 | 1510/1510 | 0.75/0.75 | Bend(H17C16H19) | ||
ν14 | 1503 | 0.75 | 1504/1504 | 0.75/0.75 | 1450vs | 1463w | Tore(H4C1C2C8H3C1C2C8) |
ν15 | 1496 | 0.75 | 1498/1498 | 0.75/0.64 | Bend(H18C16H17) | ||
ν16 | 1495 | 0.75 | 1495/1495 | 0.75/0.74 | Bend(H4C1H3) | ||
ν17 | 1461 | 0.75 | 1452/1451 | 0.75/0.75 | Bend(H15C13H14) | ||
ν18 | 1460 | 0.72 | 1448/1445 | 0.75/0.75 | 1428s | 1423w | Bend(H7C2H6) |
ν19 | 1424 | 0.36 | 1426/1426 | 0.31/0.75 | Bend(H3C1H5) | ||
ν20 | 1424 | 0.73 | 1419/1419 | 0.75/0.30 | Bend(H18C16H17) | ||
ν21 | 1382 | 0.61 | 1387/1385 | 0.75/0.75 | Tors(H7C2C8O10) | ||
ν22 | 1379 | 0.72 | 1383/1382 | 0.75/0.53 | Tors(H14C13C11O10) | ||
ν23 | 1293 | 0.70 | 1297/1294 | 0.30/0.75 | 1318s | 1317w | Bend(H14C13H16) |
ν24 | 1283 | 0.75 | 1293/1292 | 0.75/0.75 | Bend(H6C2H1,) | ||
ν25 | 1162 | 0.50 | 1158/1157 | 0.75/0.48 | Stre(O10C8) | ||
ν26 | 1115 | 0.75 | 1119/1119 | 0.75/0.60 | Tors(H14C13C11O10) | ||
ν27 | 1111 | 0.34 | 1113/1111 | 0.59/0.75 | Tors(H6C2C8O10) | ||
ν28 | 1106 | 0.44 | 1108/1107 | 0.75/0.62 | TORS(H19C16C13C11) | ||
Mode | Calculated | Experimental | Description | ||||
Monomer | Dimer | Raman shiftc/ cm-1 | IR, cm-1 | ||||
Frequency/cm-1 | D. ratio | Frequencya/cm-1 | D. ratiob | ||||
ν29 | 1094 | 0.07 | 1101/1091 | 0.75/0.07 | Stre(C1C2) | ||
ν30 | 1044 | 0.70 | 1058/1040 | 0.75/0.41 | Stre(C13C11) | ||
ν31 | 1025 | 0.71 | 1032/1020 | 0.75/0.47 | Stre(C1C2) | ||
ν32 | 1000 | 0.40 | 1003/1002 | 0.75/0.32 | Stre(C16C13) | ||
ν33 | 905 | 0.31 | 911/911 | 0.75/0.08 | Stre(O10C8) | ||
ν34 | 824 | 0.61 | 827/827 | 0.75/0.31 | 829vs | Tors(H18C16C13C11) | |
ν35 | 818 | 0.73 | 822/821 | 0.75/0.63 | Tors(H3C1C2C8) Out(O9C2O10C8) | ||
ν36 | 775 | 0.12 | 777/776 | 0.06/0.75 | Stre(C11C13) | ||
ν37 | 679 | 0.61 | 684/684 | 0.53/0.75 | Bend(O9C8O10) | ||
ν38 | 642 | 0.75 | 636/635 | 0.75/0.75 | Bend(O12C11O10) | ||
ν39 | 564 | 0.74 | 565/560 | 0.74/0.75 | TORS(C1C2C8O10) | ||
ν40 | 530 | 0.59 | 534/529 | 0.75/0.40 | TORS(C16C13C11O10) | ||
ν41 | 444 | 0.74 | 436/436 | 0.75/0.70 | Bend(O12C11O10) | ||
ν42 | 345 | 0.29 | 347/346 | 0.75/0.22 | Bend(C1C2C8) | ||
ν43 | 296 | 0.16 | 304/302 | 0.75/0.12 | Bend(C11O10C8) | ||
ν44 | 251 | 0.75 | 254/249 | 0.71/0.75 | Bend(C1C2O8) | ||
ν45 | 216 | 0.58 | 231/230 | 0.72/0.75 | TORS(H18C16C13C11) | ||
ν46 | 204 | 0.67 | 227/223 | 0.75/0.71 | TORS(H3C1C2C8) | ||
ν47 | 143 | 0.52 | 155/149 | 0.75/0.58 | Bend(C11O10C8) | ||
ν48 | 100 | 0.69 | 137/127 | 0.75/0.75 | TORS(C11O10C8C2) | ||
ν49 | 57 | 0.74 | 108/108 | 0.75/0.63 | TORS(C1C2C8O10) | ||
ν50 | 46 | 0.54 | 106/103 | 0.75/0.53 | TORS(C11O10C8C2) | ||
ν51 | 19 | 0.72 | 89/80 | 0.75/0.75 | TORS(C13C11O10C8) | ||
ν52 | 72/64 | 0.74/0.75 | Relative rotation | ||||
ν53 | 50/27 | 0.71/0.75 | Relative translation | ||||
ν54 | 25/6.84 | 0.74/0.73 | Relative translation |
Fig.3 Isotropic and anisotropic partial Raman spectra of propionic anhydride with different volume fractions in CCl4 in a spectral region of 1770—1850 cm-1Xm is volume fraction of propionic anhydride.
Fig.6 Isotropic and anisotropic partial Raman spectra of propionic anhydride with diffe-rent volume fractions in CH3OH in a spectral region of 1775—1845 cm-1
Fig.9 Isotropic and anisotropic partial Raman spectroscopy of C=O in propionic anhydride with a volume fraction of 0.4 in cyclohexane, CCl4, tetrahydrofuran(THF), ethanol and methanol, respectively
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