Formic and acetic acid aggregation in the liquid state

Journal of Physics Condensed Matter

Volumn 22, Issue 40, 2010, Pages

  Imberti, Silvia ^a   Bowron, Daniel T ^a  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

[CARBONYL; COOPERATIVE EFFECTS; DIFFRACTION DATA; EMPIRICAL POTENTIAL STRUCTURE REFINEMENT; HIGH CONNECTIVITY; HYDROGEN-BOND FORMATION; LIQUID STATE; MICROSCOPIC STRUCTURES; MONTE CARLO SIMULATION; NEUTRON SPALLATION SOURCES; STRUCTURE FACTORS; THREE-DIMENSIONAL MODEL; X RAY DATA;

ACETIC ACID; DIFFRACTION; FORMIC ACID; HYDROGEN; LIQUIDS; METAL ANALYSIS; MONTE CARLO METHODS; NEUTRON SOURCES; PH EFFECTS; THREE DIMENSIONAL;

HYDROGEN BONDS;

ACETIC ACID; FORMIC ACID; FORMIC ACID DERIVATIVE; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; MONTE CARLO METHOD;

ACETIC ACID; COMPUTER SIMULATION; FORMIC ACIDS; HYDROGEN BONDING; MODELS, MOLECULAR; MONTE CARLO METHOD; SOLVENTS;

EID: 78149463751     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/40/404212     Document Type: Article

References (41)

1. Karle J and Brockway L O 1944 An electron diffraction investigation of the monomers and dimers of formic, acetic and trifluoroacetic acids and the dimer of deuterium acetate J. Am. Chem. Soc. 66 574-84
2. Holtzberg F, Post B and Fankuchen I 1953 The crystal structure of formic acid Acta Crystallogr. 6 127
3. Jones R E and Templeton D H 1958 The crystal structure of acetic acid Acta Crystallogr. 11 484
4. Waldstein P and Blatz L A 1967 Low-frequency Raman spectra and molecular association in liquid formic and acetic acids J. Phys. Chem. 71 2271
5. Turi L and Dannenberg J J 1993 Molecular-orbital study of acetic-acid aggregation. 1. Monomers and dimers J. Phys. Chem. 97 12197-204
6. Turi L 1996 Ab initio molecular orbital analysis of dimers of cis-formic acid. Implications for condensed phases J. Phys. Chem. 100 11285-91
7. Taylor R and Kennard O 1982 Crystallographic evidence for the existence of C-H • • • O, C-H • • • N, and C-H • • • Cl hydrogen bonds J. Am. Chem. Soc. 104 5063-70
8. Turi L and Dannenberg J J 1994 Molecular-orbital study of crystalline acetic-acid. 2. Aggregates in one-dimension, two-dimensions, and three-dimensions J. Am. Chem. Soc. 116 8714-21
9. Bertagnolli H and Hertz H G 1978 Preservation and loss of structural features of solid acetic-acid during melting process Phys. Status Solidi a 49 463-72
10. Bertagnolli H 1982 The structure of liquid acetic-acid-an interpretation of neutron-diffraction results by geometrical models Chem. Phys. Lett. 93 287-92
11. Bertagnolli H, Chieux P and Hertz H G 1984 The structure of the formic-acid molecule in the liquid-state from neutron-diffraction measurements involving five isotopically different species Ber. Bunsenges. Phys. Chem. 88 977-85
12. Bertagnolli H and Hertz H G 1985 Pair configuration of maximum occurrence probability in liquid formic-acid as determined from neutron-scattering and proton magnetic-relaxation results Ber. Bunsenges. Phys. Chem. 89 500-8
13. Semmler J and Irish D E 1990 Vibrational spectra studies of solutions at elevated temperatures and pressures. IX. Acetic acid J. Mol. Liq. 46 1-6
14. Semmler J and Irish D E 1990 Estimation of the enthalpy of dimerization of acetic acid from Raman spectral measurements over the temperature range 25°C to 275°C J. Mol. Liq. 46 1-6
15. Kosugi K, Nakabayashi T and Nishi N 1998 Low-frequency Raman spectra of crystalline and liquid acetic acid and its mixtures with water. Is the liquid dominated by hydrogen-bonded cyclic dimers? Chem. Phys. Lett. 291 253-61
16. Nakabayashi T, Kosugi K and Nishi N 1999 Liquid structure of acetic acid studied by Raman spectroscopy and ab initio molecular orbital calculations J. Phys. Chem. A 103 8595-603
17. Bartholomew R J and Irish D E 1999 Raman spectral study of 'neat' formic acid and aqueous and organic solutions of formic acid J. Raman Spectrosc. 30 325-4
18. Bakó I, Schubert G, Megyes T, Pálinkás G, Swan G I, Dore J and Bellissent-Funel M-C 2004 Structural investigation of liquid formic acid by neutron diffraction. ii: Isotopic substitution for DCOO [H/D] Chem. Phys. 306 241-51
19. Jedlovszky P, Bakó I, Pálinkás G and Dore J C 1995 Structural investigation of liquid formic acid. X-ray and neutron diffraction, and reverse Monte Carlo study Mol. Phys. 86 87-105
20. Soper A K 2005 Partial structure factors from disordered materials diffraction data: an approach using empirical potential structure refinement Phys. Rev. B 72 104204
21. Fisher H E, Barnes A C and Salmon P S 2006 Neutron and x-ray diffraction studies of liquids and glasses Rep. Prog. Phys. 69 233-99
22. Keen D A 2001 A comparison of various commonly used correlation functions for describing total scattering J. Appl. Crystallogr. 34 172-7
23. Finney J L and Soper A K 1994 Solvent structure and perturbations in solutions of chemical and biological importance Chem. Soc. Rev. 3 1
24. Sears V F 1992 Neutron scattering lengths and cross sections Neutron News 3 26
25. Soper A K, Howells W S and Hannon A C 1999 ATLAS-analysis of time-of-flight diffraction data from liquid and amorphous samples (also available at www.isis. stfc.ac.uk) Technical Report RAL-89-046, Rutherford Appleton Laboratory
26. Soper A K 2009 Inelasticity corrections for time-of-flight and fixed wavelength neutron diffraction experiments Mol. Phys. 107 1667-84
27. Krogh-Moe J 1956 A method for converting experimental x-ray intensities to an absolute scale Acta Crystallogr. 9 951-3
28. Norman N 1957 The Fourier transform method of normalizing intensities Acta Crystallogr. 10 370-3
29. Balyuzi H H M 1975 Analytic approximations to incoherently scattered x-ray intensities Acta Crystallogr. A 31 600-2
30. Breit G 1926 A correspondence principle in the Compton effect Phys. Rev. 27 362-72
31. Dirac P A M 1926 Relativity quantum mechanics with an application to Compton scattering Proc. R. Soc. A 111 405-23
32. McCall G H 1982 Calculation of x-ray bremsstrahlung and characteristic line emission produced by a Maxwellian electron distribution J. Phys. D: Appl. Phys. 15 823-31
33. Soper A K 2010 Gudrun and GudrunX. Programs for correcting raw neutron and x-ray diffraction data to differential scattering cross section (the version available on the ISIS website at the time of writing is dated April 13, 2010 www. isis.stfc.ac.uk)
34. Hassinen T and Peräkylä M 2001 J. Comput. Chem. 22 1229-42
35. Jorgensen W L, Maxwell D S and Tirado-Rives J 1996 Developement and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids-supporting information pages 1-12 J. Am. Chem. Soc. 118 11225-36
36. Jedlovszky P and Turi L 1997 A new five-site pair potential for formic acid in liquid simulations J. Phys. Chem. A 101 2662-5
37. Jedlovszky P and Turi L 1999 Additions and corrections J. Phys. Chem. A 103 3796
38. Shao Y, Fusti-Molnar L, Jung Y, Kussmann J, Ochsenfeld C, Brown S T, Gilbert A T B, Slipchenko L V, Levchenko S V, O'Neill D P, Distasio R A Jr, Lochan R C, Wang T, Beran G J O, Besley N A, Herbert J M, Lin C Y, Van Voorhis T, Chien S H, Sodt A, Steele R P, Rassolov V A, Maslen P E, Korambath P P, Adamson R D, Austin B, Baker J, Byrd E F C, Dachsel H, Doerksen R J, Dreuw A, Dunietz B D, Dutoi A D, Furlani T R, Gwaltney S R, Heyden A, Hirata S, Hsu C-P, Kedziora G, Khalliulin R Z, Klunzinger P, Lee A M, Lee M S, Liang W, Lotan I, Nair N, Peters B, Proynov E I, Pieniazek P A, Rhee Y M, Ritchie J, Rosta E, Sherrill C D, Simmonett A C, Subotnik J E, Woodcock H L III, Zhang W, Bell A T, Chakraborty A K, Chipman D M, Keil F J, Warshel A, Hehre W J, Schaefer H F III, Kong J, Krylov A I, Gill P M W and Head-Gordon M 2006 Advances in methods and algorithms in a modern quantum chemistry program package Phys. Chem. Chem. Phys. 8 3172-91
39. Soper A K 1998 Determination of the orientational pair correlation function of a molecular liquid from diffraction data J. Mol. Liq. 78 179-200
40. Jedlovszky P and Turi L 1997 Role of the C-H· · · O hydrogen bonds in liquids: a Monte Carlo simulation study of liquid formic acid using a newly developed pair-potential J. Phys. Chem. B 101 5429-36
41. Jedlovszky P and Turi L 1999 J. Phys. Chem. B 103 3510 (erratum)