The guanidine and maleic acid (1:1) complex. the additional theoretical and experimental studies

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 89, Issue , 2012, Pages 243-251

  Drozd, Marek ^a   Dudzic, Damian ^a  

^a INSTITUTE OF LOW TEMPERATURE AND STRUCTURE RESEARCH   (Poland)

Author keywords

DFT; Guanidine; Hydrogen bonds; Hyperpolarizability; Nonlinear optics

Indexed keywords

DFT; DFT METHOD; ENERGY DIFFERENCES; ENERGY MINIMA; EQUILIBRIUM STRUCTURES; EXPERIMENTAL STUDIES; GEOMETRY OPTIMIZATION; GUANIDINE; GUANIDINIUM; HIGHEST OCCUPIED MOLECULAR ORBITAL; HYPER-POLARIZABILITY; INFRARED SPECTRUM; LITERATURE DATA; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MALEIC ACIDS; NONLINEAR PROPERTIES; POTENTIAL ENERGY DISTRIBUTION; SECOND ORDER NLO; SECOND ORDERS; THEORETICAL STUDY; X RAY DATA;

HYDROGEN BONDS; NONLINEAR OPTICS; QUANTUM CHEMISTRY;

MOLECULES;

GUANIDINE; MALEIC ACID; MALEIC ACID DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; GUANIDINE; MALEATES; MODELS, MOLECULAR; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED;

EID: 84856945370     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.12.069     Document Type: Article

References (37)

1. M. Drozd, J. Baran, and A. Pietraszko Diquanidinium hydrogenarsenate monohydrate and its deuterated analogue. Vibrational, DSC and X-ray investigations Spectr. Acta A61 2005 2809 2821 (Pubitemid 41316019)
2. J.M. Adams, and R.W.H. Small The crystal structure of bisguanidinium hydrogen phosphate monohydrate Acta Cryst. B32 1976 832 835
3. 4 Spectr. Acta A61 2005 2775 2787 (Pubitemid 41037263)
4. P. Dera, A. Katrusiak, and M. Szafrański Structures of diguanidinium sulfate and guanidinium hydrogen sulfate Pol. J. Chem. 74 11 2000 1637 1644
5. P.S. Pereira Silva, M. Ramos Silva, J.A. Paixão, and A. Matos Beja Guanidinium benzoate Acta Cryst. E63 2007 2783
6. G. Smith, U.D. Wermuth, D.J. Young, and P.C. Healy Anhydrous guanidinium hydrogen fumarate: a two-dimensional hydrogen-bonded network structure Acta Cryst. E63 2007 556 557
7. J.M. Adams, and R.G. Pritchadt The crystal structure of guanidinium oxalate dihydrate monoperhydrate Acta Cryst. B32 1976 2438 2440
8. J.M. Adams The crystal structure of guanidinium hydrogen oxalate monohydrate Acta Cryst. B34 1978 1218 1220
9. C.L. Angell, N. Sheppard, A. Yamaguchi, T. Shimanouchi, T. Miyazawa, and S. Mizushima The infra-red spectrum, structure, and normal vibrations of guanidinium ion Faraday Soc. 53 1957 589 600
10. L. Golic, I. Leban, S. Detoni, B. Orel, and D. Hadzi X-ray diffraction and vibrational spectra of the guanidine:maleic acid (1:1) complex-two crystal forms J. Cryst. Spect. Res. 15 3 1985 215 228
11. M.M. Ilczyszyn, J. Baran, H. Ratajczak, and A.J. Barnes Polarized infrared spectra of potassium hydrogen maleate and potassium deuterium maleate single crystals J. Mol. Struct. 270 1992 499 515
12. J. Baran, M.M. Ilczyszyn, R. Jakubas, and H. Ratajczak Polarized infrared spectra of ammonium hydrogen bis-chloroacetate in paraelectric phase J. Mol. Struct. 246 1991 1 12
13. 2 single crystal with a very strong hydrogen bond J. Mol. Struct. 145 1986 33 43
14. A. Granovsky, Firefly version 7.1.G, www: http://classic.chem.msu.su/ gran/firefly/index.html.
15. RWTH Aachen, Lehrstuhl fuer Betribssysteme, 2005.
16. G. Schaftenaar, and J.H. Noordik Molden: a pre- and post-processing program for molecular and electronic structures J. Comput. Aided Mol. Design 14 2000 123 134 (Pubitemid 30110670)
17. Y. Podolyan, http://ccmsi.us/mask.
18. G. Fogarasi, and P. Pulay J.R. During, Vibrational Spectra and Structure vol. 13 1985 Elsevier New York
19. M. Drozd The theoretical calculations of vibrational spectra of guanidinium selenate and guanidinium sulphate. Determination of direction of transition dipole moments by two methods: oriented gas model and changes in displacement eigenvectors computed by DFT method J. Mol. Struct. Theochem. 756 1-3 2005 173 184 (Pubitemid 41744023)
20. M. Drozd The equilibrium structures, vibrational spectra, NLO and directional properties of transition dipole moments of monohydrate diguanidinium arsenate and monohydrate diguanidinium phosphate. The theoretical DFT calculations Spectrochim. Acta A65 2006 1069 1086 (Pubitemid 44709943)
21. J.M. Adams, and V. Ramdas The crystal structure of trisguanidinium hydrogen pyrophosphate Acta Cryst. B32 1976 3224 3227
22. J.M. Adams, and V. Ramdas The crystal structure of guanidinium pyrophosphate monoperhydrate sesguihydrate Acta Cryst. B34 1978 2150 2156
23. M. Drozd Molecular structure infrared spectra of guanidinium cation. A combined theoretical and spectroscopic study Mat. Sci. Eng. B136 2007 20 28 (Pubitemid 44894813)
24. M. Drozd, and J. Baran Polarized IR-microscope spectra of guanidinium hydrogensulphate single crystal Spectrochim. Acta A64 2006 867 879 (Pubitemid 43817695)
25. M. Drozd, and J. Baran Polarized vibrational studies of bisguanidinium hydrogenphosphate monohydrate Spectrochim. Acta A64 2006 73 86
26. M. Drozd, and J. Baran Polarized IR-microscope spectra of guanidinium hydrogenselenate single crystal Spectrochim. Acta Part A 61 13-14 2005 2953 2965 (Pubitemid 41316038)
27. M. Drozd Molecular structure and infrared spectra o guanidinium cation. A combined theoretical and spectroscopic study Mater. Sci. Eng. B136 20-28 2007 and ibidem
28. R. Mecke, and W. Kutzelnigg Spektroskopische untersuchengen an organischen ionen-ii. das infrarot-spectrum des guanidinium-ions in verschieden salzen Spectr. Acta 16 1960 1225 1230
29. M.M. Ilczyszyn, T. Lis, and H. Ratajczak Structure and polarized infrared and Raman spectra of the solid complex of betaine and maleic acid (1:1) J. Mol. Struct. 372 1995 9 27
30. F. Avbelj, M. Hodoscek, and D. Hadzi Vibrational analysis of the hydrogen maleate ion using scaled ab initio force constants Spectrochim. Acta A 41 1985 89 97
31. J. Oszust, J. Baran, A. Pietraszko, M. Drozd, and Z. Talik Structural and vibrational investigation of para nitroaminopyridine N-oxide. A combined experimental and theoretical studies Spectr. Acta A 62 2005 773 789 (Pubitemid 41661098)
32. P.N. Prasad, and D.J. Williams Introduction to Nonlinear Optical Effects in Molecules & Polymers 1991 John Wiley & Sons New York
33. M. Drozd, and M.K. Marchewka Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds Cent. Eur. J. Chem. 8 6 2010 1192 1202
34. S.P. Karna, Y. Zhang, M. Samoc, P.N. Prasad, B.A. Rainhard, and A.G. Dillard Nonlinear optical properties of novel thiophene derivatives: experimental and ab initio time-dependent coupled perturbed Hartree-Fock studies J. Chem. Phys. 99 12 1993 9984 9993
35. A. Willets, J.E. Rice, D.M. Burland, and D.P. Shelton Problems in the comparison of theoretical and experimental hyperpolarizabilities J. Chem. Phys. 97 1992 7590 7599
36. J. Bradshaw, M. Orczyk, J. Zieba, and P.N. Prasad Electrochromism in absorbing optically second-order nonlinear media Mol. Cryst. Liquid Cryst. Sci. Technol. Section B: Nonlinear Opt. 8 2 1994 151 156
37. H. Ratajczak, and A.J. Yaremko Theory of the profiles of hydrogen stretching infrared bands of hydrogen-bonded solids: Fermi resonance effect and strong coupling between the high-frequency hydrogen stretching vibration and low-frequency phonons Chem. Phys. Lett. 314 1999 122 131 (Pubitemid 129556748)