Vibrational study and force field of the citric acid dimer based on the SQM methodology

Advances in Physical Chemistry

Volumn 2011, Issue , 2011, Pages

  Brandán, Silvia Antonia ^a   Bichara, Laura Cecilia ^a   Lans, Hernn Enrique ^a   Ferrer, Evelina Gloria ^b   Gramajo, Mnica Beatriz ^a  

^a UNIVERSIDAD NACIONAL DE TUCUMÁN   (Argentina)

^b UNIVERSIDAD NACIONAL DE LA PLATA   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80052672269     PISSN: 16877985     EISSN: 16877993     Source Type: Journal    
DOI: 10.1155/2011/347072     Document Type: Article

References (42)

1. Eggerer H., Remberger U., Grnewlder C., On the mechanism of biological transformation of citric acid. v. citrate synthase, a hydrolase for malyl coenzyme a.zum mechanismus der biologischen umwandlung von citronensaeure. v. citrat-synthase, eine hydrolase fuer malyl-coenzym A Biochemische Zeitschrift 1964 339 436 453
2. Wunderwald P., Eggerer H., 18-O-studies with citrate synthase and malate synthase European Journal of Biochemistry 1969 11 1 97 105
3. Raman T. S., Shanmugasundaram E. R. B., The effects of two quaternary ammonium compounds on citric acid and sterol synthesis in Aspergillus niger Journal of General Microbiology 1963 31 23 29
4. Schlcker S., Kstner B., Punge A., Bonfig R., Marx A., Strbel P., Immuno-Raman microspectroscopy: in situ detection of antigens in tissue specimens by surface-enhanced Raman scattering Journal of Raman Spectroscopy 2006 37 7 719 721
5. De Gelder J., De Gussem K., Vandenabeele P., De Vos P., Moens L., Methods for extracting biochemical information from bacterial Raman spectra: an explorative study on Cupriavidus metallidurans Analytica Chimica Acta 2007 585 2 234 240 (Pubitemid 46176806)
6. Nordman C. E., Weldon A. S., Patterson A. L., X-ray crystal analysis of the substrates of aconitaseI. Rubidium dihydrogen citrate Acta Crystallographica 1960 13 414 417
7. Glusker J. P., Minkin J. A., Patterson A. L., X-ray crystal analysis of the substrates of aconitase9. A refinement of the structure of anhydrous citric acid Acta Crystallographica Section B 1969 25 6 1066 1072
8. Zacharias D. E., Glusker J. P., Guthrie R., Sullivan A. C., Srere P. A., The structure of a citric anhydride derivative, C 8 H 6 O 7 Acta Crystallographica Section C 1984 40 2100 2103
9. Lemor R., Kruger M. B., Wieliczka D. M., Spencer P., May T., Dentin etch chemistry investigated by Raman and infrared spectroscopy Journal of Raman Spectroscopy 2000 31 3 171 176
10. Moreira J. L., Santos L., Analysis of organic acids in wines by Fourier-transform infrared spectroscopy Analytical and Bioanalytical Chemistry 2005 382 2 421 425 (Pubitemid 40902933)
11. Nose A., Myojin M., Hojo M., Ueda T., Okuda T., Proton nuclear magnetic resonance and Raman spectroscopic studies of Japanese sake, an alcoholic beverage Journal of Bioscience and Bioengineering 2005 99 5 493 501 (Pubitemid 40879626)
12. Tsay J. D., Fang T. T., Effect of pH on the chemistry of the barium titanium citrate gel and its thermal decomposition behavior Journal of the American Ceramic Society 2004 84 11 2475 2478
13. Caillet A., Sheibat-Othman N., Fevotte G., Crystallization of monohydrate citric acid. 2. Modeling through population balance equations Crystal Growth and Design 2007 7 10 2088 2095
14. Xiong Y., McLellan J. M., Yin Y., Xia Y., Synthesis of palladium icosahedra with twinned structure by blocking oxidative etching with citric acid or citrate ions Angewandte Chemie 2007 46 5 790 794 (Pubitemid 46155413)
15. Tarakeshwar P., Manogaran S., Ground state vibrations of citric acid and the citrate trianion-an ab initio study Spectrochimica Acta Part A 1994 50 14 2327 2343
16. Ghosh P. K., Jayas D. S., Use of spectroscopic data for automation in food processing industry Proceedings of the American Society of Agricultural and Biological Engineers (ASABE '08) June 2008 Providence, Ri, USA
17. Rauhut G., Pulay P., Transferable scaling factors for density functional derived vibrational force fields Journal of Physical Chemistry 1995 99 10 3093 3100
18. Rauhut G., Pulay P., Erratumml: transferable scaling factors for density functional derived vibrational force fields Journal of Physical Chemistry 1995 99 39
19. Kalincsk F., Pongor G., Extension of the density functional derived scaled quantum mechanical force field procedure Spectrochimica Acta Part A 2002 58 5 999 1011 (Pubitemid 34181622)
20. Boys S. F., Bernardi F., The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Molecular Physics 1970 19 4 553 566
21. Reed A. E., Curtiss L. A., Weinhold F., Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint Chemical Reviews 1988 88 6 899 926
22. Foster J. P., Weinhold F., Natural hybrid orbitals Journal of the American Chemical Society 1980 102 24 7211 7218
23. Reed A. E., Weinhold F., Natural localized molecular orbitals The Journal of Chemical Physics 1985 83 4 1736 1740
24. Gledening E. D., Badenhoop J. K., Reed A. D., Carpenter J. E., Weinhold F., NBO 3.1 1996 Madison, Wis, USA Theoretical Chemistry Institute, University of Wisconsin
25. Bader R. F. W., Atoms in Molecules, A Quantum Theory 1990 Oxford, UK Oxford University Press
26. Kning F. B., Schnbohm J., Bayles D., AIM2000: a program to analyze and visualize atoms in molecules Journal of Computational Chemistry 2001 22 5 545 559 (Pubitemid 32291692)
27. Becke A. D., Density-functional thermochemistry. III. The role of exact exchange The Journal of Chemical Physics 1993 98 7 5648 5652
28. Lee C., Yang W., Parr R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Reiew B 1988 37 2 785 789
29. Frisch M. J., Trucks G. W., Schlegel H. B., Gaussian 03, Revision B.01 2003 Pittsburgh, Pa, USA Gaussian inc.
30. Sundius T., Molviba flexible program for force field calculations Journal of Molecular Structure 1990 218 321 326
31. Sundius T., Scaling of ab initio force fields by MOLVIB Vibrational Spectroscopy 2002 29 1-2 89 95 (Pubitemid 34660612)
32. Fogarasi G., Zhou X., Taylor P. W., Pulay P., The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces Journal of the American Chemical Society 1992 114 21 8191 8201
33. Florio G. M., Zwier T. S., Myshakin E. M., Jordan K. D., Sibert E. L., Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings Journal of Chemical Physics 2003 118 4 1735 1746
34. Palafox M. A., Nez J. L., Gil M., Theoretical quantum chemical study of benzoic acid: geometrical parameters and vibrational wavenumbers International Journal of Quantum Chemistry 2002 89 1 1 24 (Pubitemid 34781791)
35. Plazanet M., Fukushima N., Johnson M. R., Horsewill A. J., Trommsdorff H. P., The vibrational spectrum of crystalline benzoic acid: inelastic neutron scattering and density functional theory calculations Journal of Chemical Physics 2001 115 7 3241 3248 (Pubitemid 32796764)
36. Brandn S. A., Lpez F. M., Montejo M., Lpez-Gonzlez J. J., Ben Altabef A., Theoretical and experimental vibrational spectrum study of 4-hydroxybenzoic acid as monomer and dimer Spectrochimica ActaPart A 2010 75 5 1422 1434
37. Pulay P., Fogarasi G., Pang F., Boggs J. E., Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives Journal of the American Chemical Society 1979 101 10 2550 2560
38. Pulay P., Fogarasi G., Pongor G., Boggs J. E., Vargha A., Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled Quantum Mechanical (SQM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene Journal of the American Chemical Society 1983 105 24 7037 7047 (Pubitemid 14501293)
39. Nielsen A. B., Holder A. J., Gauss View 3.0, Users Reference 2003 Pittsburgh, Pa, USA Gaussian inc.
40. Reva I. D., Stepanian S. G., An infrared study on matrix-isolated benzoic acid Journal of Molecular Spectroscopy and Molecular Structure 1995 349 337 340
41. Zinczuk J., Ledesma A. E., Brandn S. A., Piro O. E., Lpez-Gonzlez J. J., Ben Altabef A., Structural and vibrational study of 2-(2 ′ -furyl)-4,5-1H-dihydroimidazole Journal of Physical Organic Chemistry 2009 22 12 1166 1177
42. Ledesma A. E., Brandn S. A., Zinczuk J., Piro O. E., Lpez-Gonzlez J. J., Ben Altabef A., Structural and vibrational study of 2-(2'-furyl)-1H-imidazole Journal of Physical Organic Chemistry 2008 21 12 1086 1097