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Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations |
| Ouyang Shun-Li(欧阳顺利)a), Wu Nan-Nan(吴楠楠)b), Sun Cheng-Lin(孙成林) a),Liu Jing-Yao(刘靖尧)b), Li Zuo-Wei(里佐威)a)†, and Gao Shu-Qin(高淑琴)a) |
| a College of Physics, Jilin University, Changchun 130012, China; b Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China |
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Abstract This paper reports that vibrational spectroscopic analysis on hydrogen-bonding between acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various acetone/water complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311+G(d,p) basis set. Changes in wavenumber position and linewidth (fullwidth at half maximum) have been explained for neat as well as binary mixtures with different mole fractions of the reference system, acetone, in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the concentration dependent changes in the spectral features in terms of hydrogen bonding.
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Received: 24 December 2009
Revised: 10 February 2010
Accepted manuscript online:
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| Fund: Project supported by National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067). |
Cite this article:
Ouyang Shun-Li(欧阳顺利), Wu Nan-Nan(吴楠楠), Sun Cheng-Lin(孙成林),Liu Jing-Yao(刘靖尧), Li Zuo-Wei(里佐威), and Gao Shu-Qin(高淑琴) Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations 2010 Chin. Phys. B 19 093103
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| [1] |
Schlücker S, Koster J, Singh R K and Asthana B P 2007 it J. Phys. Chem. A 111 5185
|
| [2] |
Perrin C L and Nielson J B 1997 Annu. Rev. Phys. Chem. 48 511
|
| [3] |
Vaidyanathan R, Natrajan S and Rao C N R 2002 J. Mol. Struct. 608 123
|
| [4] |
Lampert H, Mikenda W and Karpfen A 1996 J. Phys. Chem. 100 7418
|
| [5] |
Borisenko K B, Bock C K and Hargittai I 1996 J. Phys. Chem. 100 7426
|
| [6] |
Kovacs A and Hargittai I 2000 Struct. Chem. 11 193
|
| [7] |
Fores M and Scheiner S 1999 Chem. Phys. 246 65
|
| [8] |
Filarowski A, Glowiaka T and Koll A 1999 J. Mol. Struct. 484 75
|
| [9] |
Xu D Q, Zhang Y M, Li P X and Wang C 2009 Chin. Phys. B 18 1637
|
| [10] |
Qiao Z X, Sun Y, He W Y, Liu W, He Q and Li C T 2009 Chin. Phys. B bf18 2012
|
| [11] |
Asthana B P and Kiefer W 1992 In Vibrational Spectra and Structure (Amsterdam: Elsevier) p67
|
| [12] |
Engberts J B F N and Blandamer M J 2002 J. Chem. Commun. 18 1701
|
| [13] |
Katayama M and Ozutsumi K 2008 J. Solution Chem. 37 841
|
| [14] |
Kamogawa K and Kitagawa T 1986 J. Phys. Chem. 90 1077
|
| [15] |
Venables D S and Schmuttenmaer C A 2000 J. Chem. Phys. 113 11222
|
| [16] |
Idrissi A, Longelin S and Sokoli'c F 2001 J. Phys. Chem. B 105 6004
|
| [17] |
Max J J and Chapados C 2003 J. Chem. Phys. 119 5632
|
| [18] |
Max J J and Chapados C 2003 J. Chem. Phys. 120 6625
|
| [19] |
Coutinho K, Saavedra N and Canuto S 1999 J. Mol. Struct. (Theochem) 466 69
|
| [20] |
Gordon M S and Jensen J H 1996 Acc. Chem. Res. 29 536
|
| [21] |
Schlund S, Schmuck C and Engels B 2005 J. Am. Chem. Soc. 127 11115
|
| [22] |
Frisch M J, Truck G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrzewski V G, Montgomery J A Jr, Stratmann R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Cioslowski J, Ortiz J V, Boboul A G, Stefnov B B, Liu G, Liaschenko A, Piskorz P, Komaromi L, Gomperts R, Martin R L, Fox D J, Keith T, AlLaham M A, Peng C Y, Nanayakkara A, Gonzalez C, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gonzalez C, Head-Gordon M, Replogle E S and Pople J A GAUSSIAN 03, revision A.1 ed.; Guassian, Inc.: Pittsburgh, PA, 2003.
|
| [23] |
Singh S and Krueger P J 1982 J. Raman Spectrosc. 13 178
|
| [24] |
Oxtoby D W 1979 Adv. Chem. Phys. 40 1
|
| [25] |
Ojha A K, Srivastava S K, Singh R K and Asthana B P 2006 J. Phys. Chem. A 110 9849
|
| [26] |
Bondarev A F and Mardaeva A I 1973 Opt. Spectrosc. bf 35 67
|
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