The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methylboronic acid

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 92, Issue , 2012, Pages 67-77

  Rani, Usha ^a   Karabacak, M ^b   Tanriverdi, O ^b   Kurt, M ^c   Sundaraganesan, N ^d  

^a BHARATHIAR UNIVERSITY   (India)

^b AFYON KOCATEPE UNIVERSITY   (Turkey)

^c AHI EVRAN UNIVERSITY   (Turkey)

^d ANNAMALAI UNIVERSITY   (India)

Author keywords

First order hyperpolarizability; Methylboronic acid; Mulliken charges; PES scan analysis; TD DFT; Vibrational spectra

Indexed keywords

ABSORPTION WAVELENGTHS; ATOMIC ORBITAL; BASIS SETS; EXPERIMENTAL DATA; EXPERIMENTAL FREQUENCIES; FIRST-ORDER; FT-RAMAN; FTIR; FTIR AND FT-RAMAN SPECTRA; GEOMETRIC PARAMETER; HARMONIC VIBRATIONAL FREQUENCIES; HYPER-POLARIZABILITY; INFRARED AND RAMAN SPECTRA; IR INTENSITIES; LUMO ENERGY; MULLIKEN CHARGES; NMR SPECTRUM; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; OVERTONE BANDS; PES SCAN; RAMAN INTENSITIES; SOLID-PHASE; STABLE CONFORMERS; STRUCTURAL CHARACTERISTICS; TD-DFT; TIME-DEPENDENT; UV-VISIBLE SPECTRA;

ELECTRONIC PROPERTIES; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; RAMAN SCATTERING; VIBRATIONAL SPECTRA;

SPECTROSCOPIC ANALYSIS;

BORON DERIVATIVE; METHANEBORONIC ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RAMAN SPECTROMETRY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY;

BORON COMPOUNDS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS;

EID: 84859552166     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.02.036     Document Type: Article

References (45)

1. W. Tjarks, A.K.M. Anisuzzaman, L. Liu, S.H. Soloway, R.F. Barth, D.J. Perkins, and D.M. Adams J. Med. Chem. 35 1992 16228 17861
2. Y. Yamamoto Pure Appl. Chem. 63 1991 423 426
3. F. Alam, A.H. Soloway, R.F. Barth, N. Mafune, D.M. Adam, and W.H. Knoth J. Med. Chem. 32 1989 2326 2330
4. M.R. Stabile Bioorg. Med. Chem. Lett. 21 1996 2501 2506
5. P.R. Westmark, and B.D. Smith J. Pharm. Sci. 85 1996 266 269
6. N.A. Petasis Aust. J. Chem. 60 2007 795 798
7. E. Cuthbertson Boronic Acids: Properties and Applications 2006 Alfa Aesar Heysham
8. D.G. Hall Boronic Acids: Preparation, Applications in Organic Synthesis and Medicine 2005 Wiley-VCH Weinheim
9. A.H. Soloway, and R.G. Fairchild Sci. Am. 262 1990 100 107
10. D.A. Matthews, R.A. Alden, J.J. Birktoft, S.T. Freer, and J. Kraut J. Biol. Chem. 250 1975 7120 7126
11. D.H. Kinder, S.K. Frank, and M.M. Ames J. Med. Chem. 33 1990 819 823
12. L. Bobcock, and R. Pizer Inorganic Chem. 19 1980 56 61
13. O.Yu. Valiakhmetova, S.A. Bochkor, and V.V. Kuznetsov J. S. Chem. 573 2010 573 576
14. M. Kurt J. Raman Spectrosc. 40 2009 67 75
15. P.N. Horton, M.B. Hursthouse, M.A. Becket, and M.P.R. Hankey Acta Cryst. E Struct. Rep. E 60 2004 o2204
16. M. Kurt, T.R. Sertbakan, M. Özduran, and M. Karabacak J. Mol. Struct. 921 2009 178 187
17. S. Ayyappan, N. Sundaraganesan, M. Kurt, T.R. Sertbakan, and M. Özduran J. Raman Spectrosc. 41 2010 1379 1387
18. Ö. Alver, and C. Parlak Vib. Spectr. 54 2010 1 9
19. D.C. Young Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems (Electronic) 2001 John Wiley & Sons Inc New York
20. N. Sundaraganesan, S. Ilakiamani, H. Saleem, P.M. Wojciechowski, and D. Michalska Spectrohim. Acta A 61 2005 2995 3001
21. J. Baker, A.A. Jarzecki, and P. Pulay J. Phys. Chem. A 102 1998 1412 1424
22. SQM version 1.0, Scaled Quantum Mechanical Force Field, 2013 Green Acres Road, Fayetteville, Arkansas 72703.
23. R. Ditchfield J. Chem. Phys. 56 1972 5688 5691
24. K. Wolinski, J.F. Hinton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251 8260
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr. , J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian 09, Revision A. 1 2009 Gaussian, Inc Wallingford, CT
26. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 9A 1993 2007 2026
27. G. Keresztury J.M. Chalmers, P.R. Griffith, Raman Spectroscopy: Theory, Hand book of Vibrational Spectroscopy vol. 1 2002 John Wiley & Sons Ltd New York
28. C.R. Zhang, H.S. Chen, and G.H. Wang Chem. Res. Chin. U 20 2004 640 646
29. Y. Sun, X. Chen, L. Sun, X. Guo, and W. Lu Chem. Phys. Lett. 381 2003 397 403
30. O. Christiansen, J. Gauss, and J.F. Stanton Chem. Phys. Lett. 305 1999 147 155
31. G. Ambady, and G. Karth J. Cryst. Mol. Struct. 3 1973 37 45
32. S.J. Rettig, and J. Trotter Can. J. Chem. 55 1977 3071 3075
33. J.A. Faniran, and H.F. Shurvell Can. J. Chem. 46 1968 2089 2095
34. D. Sajan, I. Hubert Joe, V.S. Jayakumar, and J. Zaleski J. Mol. Struct. 785 2006 43 53
35. P.S. Kalsi Spectroscopy of Organic Compounds 1993 Wiley Eastern Limited New Delhi
36. D. Sajan, I. Hubert Joe, and V.S. Jayakumar J. Raman Spectrosc. 37 2005 508 519
37. M. Gussoni, C. Castiglioni, M.N. Ramos, M.C. Rui, and G. Zerbi J. Mol. Struct. 224 1990 445 470
38. G. Kahraman, O. Beskarcles, Z.M. Rzave, and E. Piskin Polymer 45 2004 5813 5828
39. S.I. Gorelsky SWizard Program Revision 4.5 2010 University of Ottawa Ottawa, Canada Available from: http://www.sg.chem.net/
40. L. Briquet, D.P. Vercauteren, J.M. André, E.A. Perpte, and D. Jacquemin Chem. Phys. Lett. 435 2007 257 262
41. M. Snehalatha, C. Ravikumar, I. Hubert Joe, N. Sekar, and V.S. Jayakumar Spectrochim. Acta 72A 2009 654 662
42. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 Wiley London
43. T. Karakurt, M. Diner, A. etin, and M. Sekerci Spectchim. Acta Part A 77 2010 189 198
44. R. Zhang, B. Dub, G. Sun, and Y. Sun Spectrochim. Acta A 75 2010 1115 1124
45. J. Bevan Ott, and J. Boerio-Goates Calculations from Statistical Thermodynamics 2000 Academic Press