Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine

Journal of Raman Spectroscopy

Volumn 38, Issue 11, 2007, Pages 1523-1531

  Seshadri, S ^a   Gunasekaran, S ^b   Muthu, S ^c   Kumaresan, S ^d   Arunbalaji, R ^b  

^a SCSVMV UNIVERSITY   (India)

^b PACHAIYAPPA S COLLEGE   (India)

^c SRI VENKATESWARA COLLEGE OF ENGINEERING   (India)

^d Arulmigu Meenakshi Amman College of Engineering   (India)

Author keywords

ab initio and DFT; Flucytosine; FTIR and FT raman spectra; Vibrational analysis

Indexed keywords

FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; RAMAN SCATTERING;

AB INITIO; AB INITIO AND DENSITY FUNCTIONAL THEORY; DENSITY-FUNCTIONAL-THEORY; FLUCYTOSINE; FT-RAMAN; FTIR; FTIR AND FT-RAMAN SPECTRA; SPECTRA'S; VIBRATIONAL ANALYSIS; WAVE NUMBERS;

DENSITY FUNCTIONAL THEORY;

EID: 35948975078     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.1808     Document Type: Article

References (28)

1. Barchiesi F, Arzeni D, Caselli F, Scalise G. J. Antimicrob. Chemother. 2000; 45: 408.
2. Normark S, Schonebeck J. Antimicrob. Agents Chemother. 1973; 2: 114.
3. Pfaller MA, Messer SA, Boyken L, Huynh H, Hollis RJ, Diekema DJ. Antimicrob. Agents Chemother. 2002; 46: 3518.
4. Polak A, Scholer HJ. Chemotherapy 1975; 21: 113.
5. Polak A, Wain WH. Chemotherapy 1977; 23: 243.
6. Pujol C, Pfaller MA, Soll DRJ. Antimicrob. Agents Chemother. 2004; 48: 262.
7. Vermes A, Guchelaar HJ, Dankert J. J. Antimicrob. Chemother. 2000; 46: 171.
8. Waldorf AR, Polak A. Antimicrob. Agents Chemother. 1983; 23: 79.
9. Murgich J, Franco HJ, San-Blas G. J. Phys. Chem. A 2006; 110(33): 10105.
10. Krishnakumar V, Balachandran V. Spectrochim. Acta, Part A, Mol. Biomol. Spectrosc. 2005; 61(5): 1001.
11. Gunasekaran S, Seshadri S, Muthu S. Indian J. Pure Appl. Phys. 2006; 44: 581.
12. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery J A, Vreven T Jr, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Kiene M, Knox X, Li JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Cliffords, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian, Inc., Wallingford, CT, 2004.
13. Schlegel HB. J. Comput. Chem. 1982; 3: 214.
14. Hohenberg P, Kohn W. Phys. Rev. 1964; B864: 136.
15. Becke D. J. Chem. Phys. 1993; 98: 5648.
16. Lee C, Yang W, Parr RG. Phys. Rev. 1988; B37: 785.
17. Frisch A, Neilson AB, Holder AJ. Gaussview User Manual. Gaussian: Pittsburgh, 2000.
18. Gunasekaran S, Natarajan RK, Santhosam K. Asian J. Chem. 2003; 15: 1347.
19. Gunasekaran S, Varadhan SR, Manoharan K. Indian J. Phys. 1993; 67(B): 95.
20. Yadav RA, Sing IS. Indian J. Pure Appl. Phys. 1985; 23: 626.
21. Wiberg KB, Sharke A. Spectrochim. Acta, Part A 1973; 29: 583.
22. Varsanyi G. Assignments for Vibrational spectra of Seven Hundred Benzene derivatives. 1/2 Academic Kiaclo: Budapest, 1973.
23. Mohan S, Gunasekaran S, Kalainathan S. Acta Cienc. Indica 1998; 14: 77.
24. Abkowicz-Bienko AJ, Latajka Z, Bienko DC, Michalska D. Chem. Phys. 1999; 250: 123.
25. Gunasekaran S, Kumaresan P, Manoharan K, Mohan S. Asian J. Chem. 1994; 6: 821.
26. Sing NP, Yadav RA. Indian J. Phys. 2001; B75(4): 347.
27. Krishnakumar V, John Xavier R. Spectrochim. Acta, Part A 2005; 61: 253.
28. Prystupa DA, Anderson A, Torrie BK. J. Raman Spectrosc. 1994; 25: 175.