Synthesis and structural and vibrational analysis of (5,7-dichloro- quinolin-8-yloxy) acetic acid

Journal of Molecular Structure

Volumn 1018, Issue , 2012, Pages 149-155

  Romano, Elida ^a   Castillo, María V ^a   Pergomet, Jorgelina L ^b   Zinczuk, Juan ^b   Brandán, Silvia A ^a  

^a UNIVERSIDAD NACIONAL DE TUCUMÁN   (Argentina)

^b Universidad Nacional de Rosario   (Argentina)

Author keywords

(5,7 Dichloro quinolin 8 yloxy) acetic acid; DFT calculations; Force field; Molecular structure; Vibrational spectra

Indexed keywords

ASSIGNMENT OF; BASIS SETS; DENSITY FUNCTIONAL THEORIES (DFT); DFT CALCULATION; ELECTRONIC CHARGE DENSITY; ELECTRONIC DELOCALIZATION; FORCE CONSTANTS; FORCE FIELDS; GASPHASE; HARMONIC VIBRATIONAL WAVENUMBERS; HIGHEST OCCUPIED MOLECULAR ORBITAL; INFRARED AND RAMAN SPECTROSCOPY; LOWEST UNOCCUPIED MOLECULAR ORBITAL; OPTIMIZED GEOMETRIES; SCALED QUANTUM MECHANICAL FORCE FIELDS; SOLID-PHASE; TOPOLOGICAL PROPERTIES; VIBRATIONAL ANALYSIS; VIBRATIONAL PROPERTIES; WAVE NUMBERS;

ACETIC ACID; DENSITY FUNCTIONAL THEORY; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROSCOPY; TOPOLOGY; VIBRATIONAL SPECTRA;

PH;

EID: 84861695335     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.03.013     Document Type: Conference Paper

References (39)

1. S.Y. Cho, J.H. Ahn, J.D. Ha, S.K. Kang, J.Y. Baek, S.S. Han, E.Y. Shin, S.S. Kim, K.R. Kim, H.G. Cheon, and J.K. Choi Bull. Korean Chem. Soc. 24 10 2003 1455
2. B.P. Kennedy, and C. Ramachandran Biochem. Pharmacol. 60 2000 877
3. N. Moller, L. Iversen, H. Andersen, and J. McCormack Curr. Opin. Drug Discov. Dev. 3 2000 527
4. A. Hubele, Magden, Switzerland, Unit State Patent No. 4902340, 1990.
5. F. Hayat, A. Salahuddin, J. Zargan, and A. Azam Eur. J. Med. Chem. 45 2010 6127 6134
6. G.R. Argañaraz, E. Romano, J. Zinczuk, and S.A. Brandán J. Chem. Chem. Eng. 5 8 2011 747 758
7. E. Romano, M.V. Castillo, G.R. Argañaraz, J.L. Pergomet, J. Zinczuk, S.A. Brandán, Gaussian Workshop 2011, July 11-15, Santiago de Compostela, Spain.
8. P. Pulay, G. Fogarasi, F. Pang, and E.J. Boggs J. Am. Chem. Soc. 101 10 1979 2550
9. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037
10. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
11. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 14572
12. A.E. Reed, L.A. Curtis, and F. Weinhold Chem. Rev. 88 6 1988 899
13. J.P. Foster, and F.J. Weinhold Am. Chem. Soc. 102 1980 7211
14. A.E. Reed, and F. Weinhold Chem. Phys. 83 1985 1736
15. R.F.W. Bader Atoms in Molecules, a Quantum Theory 1990 Oxford University Press Oxford (ISBN: 0198558651)
16. F. Biegler-Köning, J. Schönbohm, and D. Bayles J. Comput. Chem. 22 2001 545
17. F. Sun, L. Chen, H.C. Fang, X.M. Lin, and Y.P. Cai Acta Cryst. E64 2008 o1641
18. E.D. Glendening, J.K. Badenhoop, A.D. Reed, J.E. Carpenter, F. Weinhold, NBO 3.1; Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision B.01 2003 Gaussian, Inc. Pittsburgh PA
20. G. Fogarasi, X. Zhou, P. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191
21. T. Sundius J. Mol. Struct. 218 1990 321
22. T. Sundius Vib. Spectrosc. 29 2002 89
23. F. Kalincsák, and G. Pongor Spectrochim. Acta A 58 2002 999
24. A.B. Nielsen, A.J. Holder, GaussView, User's Reference, GAUSSIAN, Inc., Pittsburgh, PA, USA, 1997-1998.
25. A.E. Ledesma, S.A. Brandán, J. Zinczuk, O. Piro, J.J. López González, and A. Ben Altabef J. Phys. Chem. Org. 21 12 2008 1086
26. S.A. Brandán, G. Benzal, J.V. García-Ramos, J.C. Otero, and A. Ben Altabef Vib. Spectrosc. 46 2008 89
27. A.E. Ledesma, J. Zinczuk, A. Ben Altabef, J.J. López- González, and S.A. Brandán J. Raman Spectrosc. 40 8 2009 1004
28. J. Zinczuk, A.E. Ledesma, S.A. Brandán, O.E. Piro, J.J. López-González, and A. Ben Altabef J. Phys. Org. Chem. 21 2009 1
29. N.J. Sadlej-Sosnowska Phys. Chem. A 111 2007 11134
30. A. Vektariane, and G.S. Vektaris ARKIVOC VII 2009 311
31. A.E. Ledesma, J. Zinczuk, J.J. López González, A. Ben Altabef, and S.A. Brandán J. Raman Spectrosc. 41 2010 587
32. S.A. Brandán, F. Márquez López, M. Montejo, J.J. López González, and A. Ben Altabef Spectrochim. Acta, Part A 75 2010 1422
33. A.E. Ledesma, C. Contreras, J. Svoboda, A. Vektariane, and S.A. Brandán J. Mol. Struct. 967 2010 159
34. C.D. Contreras, M. Montejo, J.J. López González, J. Zinczuk, and S.A. Brandán J. Raman Spectrosc. 42 1 2011 108
35. J. Antony, G. Von Helden, G. Meijer, and B. Schmidt J. Chem. Phys. 123 2005 14305
36. M. Urbanová J. Am. Chem. Soc. 127 2005 6700
37. S. Ghose, and J.K. Dattagupta J. Chem. Soc. Perkin Trans. II 1989 599 601
38. C.D. Contreras, A.E. Ledesma, J. Zinczuk, and S.A. Brandán Spectrochim. Acta, Part A 79 2011 1710 1714
39. R.G. Parr, and R.G. Pearson J. Am. Chem. Soc. 105 1983 7512