Chem. J. Chinese Universities ›› 2019, Vol. 40 ›› Issue (5): 932.doi: 10.7503/cjcu20180648
• Physical Chemistry • Previous Articles Next Articles
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:
CLC Number:
TrendMD:
LIU Qiuna,XU Wenwen,LIU Maozhu,WANG Huigang,ZHENG Xuming. Study on Raman Spectroscopy Non-coincidence Effect of Propionic Anhydride C=O Vibration Mode†[J]. 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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