Vibrational spectroscopic studies and computational study of ethyl methyl ketone thiosemicarbazone

Journal of Molecular Structure

Volumn 969, Issue 1-3, 2010, Pages 48-54

  Anoop, M R ^a   Binil, P S ^a   Suma, S ^b   Sudarsanakumar, M R ^c   Y, Sheena Mary ^d   Varghese, Hema Tresa ^d   Panicker, C Yohannan ^e  

^a SN College   (India)

^b SN College   (India)

^c MAHATMA GANDHI COLLEGE   (India)

^d FATIMA MATA NATIONAL COLLEGE   (India)

^e TKM COLLEGE OF ARTS AND SCIENCE   (India)

Author keywords

DFT; FT IR; FT Raman; Hyperpolarizability; Thiosemicarbazone; XRD

Indexed keywords

B3LYP/6-31G; BASIS SETS; CALCULATED VALUES; COMPUTATIONAL STUDIES; FIRST HYPERPOLARIZABILITIES; FT-RAMAN; FTIR AND FT-RAMAN SPECTRA; FUTURE APPLICATIONS; GEOMETRICAL PARAMETERS; H-BONDS; HF/6-31G; HYPER-POLARIZABILITY; INFRARED INTENSITY; INFRARED SPECTRUM; METHYL KETONES; RAMAN ACTIVITIES; RED SHIFT; SPECTROSCOPIC STUDIES; SULFUR ATOMS; THIOSEMICARBAZONES; TITLE COMPOUNDS; VIBRATIONAL WAVENUMBERS; WAVE NUMBERS; XRD; XRD STUDIES;

ACETONE; ATOMIC SPECTROSCOPY; CRYSTAL STRUCTURE; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; SPECTROSCOPIC ANALYSIS; SULFUR; X RAY DIFFRACTION;

INFRARED SPECTROSCOPY;

EID: 77949454186     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.01.041     Document Type: Article

References (72)

1. Quiroga A.G., and Ranninger C.N. Coord. Chem. Rev. 248 (2004) 119
2. West D.X., Bain G.A., Butcher R.J., Jasinski J.P., Li Y., Pozdniakiv R.Y., Valdes-Martnez J., Toscano R.A., and Hernandes-Ortaga S. Polyhedron 15 (1996) 665
3. U. Abram, K. Ortner, K. Sommer, J. Chem. Soc. Dalton Trans. 1(2000) 735.
4. Dhumwad S.D., Gudasi K.B., and Goudor T.R. Indian J. Chem. 33A (1994) 320
5. Das M., and Livingstone S.E. Br. J. Cancer 37 (1978) 466
6. Thompson L.R., Jeanette D., Russell B.P., and Hitchings H.G. Proc. Soc. Exp. Biol. Med. 84 (1953) 496
7. Franco E., Lopez-Torres E., Mendiola M.A., and Sevilla M.T. Polyhedron 19 (2000) 441
8. Maragerum D.W., and Owens G.D. Metal Ions in Biological Systems (1981), Marcel Dekker, New York
9. Arion V.B., Jakupec M.A., Galanski M., Unfried P., and Keppler B.K. J. Inorg. Biochem. 91 (2002) 298
10. Scovill J.P., Klayman D.L., and Franchino C.F. J. Med. Chem. 25 (1982) 1261
11. Garcia C.C., Brousse B.N., Carlucci M.J., Moglioni A.G., Martins M.A., Moltrasio G.Y., Accorso N.B.D., and Damonte E.B. Antivir. Chem. Chemother. 14 (2003) 99
12. Tarasconi P., Capacchi S., Pelosi G., Cornia M., Albertini R., Bonati A., Dall'Aglio P.P., Lunghi P., and Pinelli S. Bioorg. Med.Chem. 8 (2000) 157
13. Hu W.X., Zhou W., Xia C.N., and Wen X. Bioorg. Med. Chem. Lett. 16 (2006) 2213
14. Kang Y., Yang N., Kang S.O., Ko J., Lee C.H., and Lee Y.H. Organometallics 16 (1997) 5522
15. Jouad E.M., Larcher G., Allian M., Riou A., Bouet G.M., Khan M.A., and Thanh X.D. J. Inorg. Biochem. 86 (2001) 565
16. Belwal S., Fahmi N.S., and Singh R.V. Indian J. Chem. 38A (1999) 596
17. Offiong O.E., and Martelli S. Farmaco 49 (1994) 513
18. Golcu A., Dolaz M., Demirelli H., Diorak M., and Serin S. Trans. Met. Chem. 31 (2006) 658
19. Klayman D.L., Scovill J.P., Mason C.J., and Bartosevich J.F. J. Med. Chem. 22 (1979) 1367
20. Walcourt A., Loyevsky M., Lovejoy D.B., Gordeuk V.R., and Richardson D.R. Int. J. Biochem. Cell. Biol. 36 (2004) 401
21. Chandra S., Raizada S., Tyagi M., and Sharma P.K. Spectrochim. Acta 69A (2008) 816
22. Seena E.B., and Kurup M.R.P. Spectrochim. Acta 69A (2008) 726
23. Ferraz K.O., Wardell S.M.S.V., Wardell J.L., Louro S.R.W., and Beraldo H. Spectrochim. Acta 73A (2009) 140
24. Shen Y.R. The Principles of Nonlinear Optics (1984), New York, Wiley
25. Kolinsky P.V. Opt. Eng. 31 (1992) 1676
26. Eaton D.F. Science 253 (1991) 281
27. Altomar A., Cascarano G., Glacovazzo C., and Gugliardi A. J. Appl. Cryst. 26 (1993) 343
28. Sheldrick G.M. SHELXL97 (1997), University of Gottingen, Germany
29. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C.02 (2004), Gaussian Inc., Wallingford, CT
30. J.B. Foresman, in: E. Frisch (Ed.), Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussianm Pittsburg, PA, 1996.
31. Flukiger P., Luthi H.P., Portmann S., and Weber J. MOLEKEL 4.3 (2000), Swiss Center for Scientific Computing, Manno, Switzerland
32. Portmann S., and Luthi H.P. Chimia 54 (2000) 766
33. N.P.G. Roeges, A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures, Wiley, New York, 1994.
34. Colthup N.B., Daly L.H., and Wiberly S.E. Introduction to Infrared and Raman Spectroscopy, third ed.) (1990), Academic Press, Boston, MA
35. McMurry H.L., and Thornton V. Anal. Chem. 24 (1952) 318
36. Silverstein R.M., Basseler G.C., and Morill T.C. Spectrometric Identification of Organic Compounds (2003), Wiley, New York
37. Baran E.J., Viera I., and Torre M.H. Spectrochim. Acta 66A (2007) 114
38. Sumayya A., Panicker C.Y., Varghese H.T., and Harikumar B. Rasayan J. Chem. 1 (2008) 548
39. Baran E.J. Mini Rev. Med. Chem. 4 (2004) 1
40. El-Asmy A.A., El-Gammal O.A., and Saleh H.S. Spectrochim. Acta 71A (2008) 39
41. Barthes M., De Nunzio G., and RibeT G. Synth. Met. 76 (1996) 337
42. Edler J., Pfister R., Pouthier V., Falvo C., and Hamm P. Phys. Rev. Lett. 93 (2004) 106405
43. Edler J., Hamm P., and Scott A.C. Phys. Rev. Lett. 88 (2002) 067403
44. Edler J., and Hamm P. Phys. Rev. B 69 (2004) 214301
45. El-Asmy A.A., and Al-Hazmi G.A.A. Spectrochim. Acta 71A (2009) 1885
46. Varsanyi G. Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives (1974), New York, Wiley
47. El-Shahawy A.S., Ahmed S.M., and Sayed N.K. Spectrochim. Acta 66A (2007) 143
48. Crane L.G., Wang D., Sears L.M., Heynz B., and Carron K. Anal. Chem. 67 (1995) 360
49. Bezerra A.C.S., De Sa E.L., and Nart F.C. J. Phys. Chem. 101 (1997) 6443
50. El-Behery M., and El-Twigry H. Spectrochim. Acta 66A (2007) 28
51. Latheef L., and Kurup M.R.P. Spectrochim. Acta 70A (2008) 86
52. Socrates G. Infrared Characteristic Group Frequencies (1980), John Wiley and Sons, New York
53. Nigam S., Patel M.M., and Ray A. J. Phys. Chem. Solids 61 (2000) 1389
54. Andrade G.F.S., Siqueira L.J.A., Ribeiro M.C.C., Sala O., and Temperini M.L.A. J. Raman Spectrosc. 37 (2006) 498
55. Yalcin I., Sener E., Ozden O., and Akin A. Eur. J. Med. Chem. 25 (1990) 705
56. Saxena R., Kandpaul L.D., and Mathur G.N. Polym. Sci., Part A: Polym. Chem. 40 (2002) 3959
57. Engasser J.M., and Horvath C. Biochem. J. 45 (1975) 43158
58. Mangalam N.A., and Kurup M.R.P. Spectrochim. Acta 71A (2009) 2040
59. Al-Hazmi G.A.A., El-Shahawi M.S., and El-Asmy A.A. Trans. Met. Chem. 30 (2005) 464
60. Raman N., Kuladaisamy A., Thanagaraja C., and Jeyasubramanian K. Trans. Met. Chem. 28 (2003) 29
61. Kohata K., Fukuyama T., and Kuchitsu K. J. Phys. Chem. 86 (1982) 602
62. Naumov V.A., Litvionv O.A., Geise H.J., and Dillen J. J. Mol. Struct. 99 (1983) 303
63. Kostava I., Peica N., and Kiefer W. J. Raman Spectrosc. 38 (2007) 1
64. W. Hernandez, J. Paz, A. Varisberg, E. Spodinc, R. Richter, L. Beyer, Bioinorg. Chem. Appl., 2008, Art. ID. 690952.
65. Dilovic I., Rubcic M., Vrdoljak V., Pavelic S.K., Kralj M., Piantanida I., and Cindric M. Bioorg. Med. Chem. 16 (2008) 5189
66. Alomar K., Khan M.A., Allain M., and Bouet G. Polyhderon (2009) 1273
67. Rodriguez-Arguelles M.C., Touron-Touceda P., Cao R., Garcia-Deibe A.M., Pelgatti P., Pelizzi C., and Zani F. J. Inorg. Biochem. 103 (2009) 35
68. Arslan H., Florke U., Kulcu N., and Binzet G. Spectrochim. Acta 68A (2007) 1347
69. Allen F.H., Kennard O., Watson D.G., Brammer L., Orpen A.G., and Taylor R. J. Chem. Soc. Perkin Trans. 2 (1987) 1
70. Kleinman D.A. Phys. Rev. 126 (1962) 1977
71. Tian Y.P., Yu W.T., Zhao C.Y., Jiang M.H., Cai Z.H., and Fun H.K. Polyhedron 21 (2002) 1217
72. Ushakumari L., Varghese H.T., Panicker C.Y., Ertan T., and Yildiz I. J. Raman Spectrosc. 39 (2008) 1832