TY  - JOUR
T1  - Ft-raman, ft-ir, nmr and dft calculations of 5-bromo-1h benzimidazole
TT  - 5-bromo-1h benzimidazolun ft-raman, ft-ir, nmr ölçümleri ve dft hesaplamalari
AU  - Babur Şaş, Emine
AU  - Kurt, Mustafa
PY  - 2017
DA  - June
Y2  - 2017
DO  - 10.16984/saufenbilder.296818
JF  - Sakarya University Journal of Science
JO  - SAUJS
PB  - Sakarya University
WT  - DergiPark
SN  - 2147-835X
SP  - 430
EP  - 441
VL  - 21
IS  - 3
LA  - en
AB  - This paper were investigated spectroscopic studies of 5-bromo-1h benzimidazole (5Br1HB)with FT-Raman and FT-IR spectral techniques. To produce a tables of vibrational spectra,Mulliken and NMR analysis, density of function theory (DFT) calculations withB3LYP/6-311+G(d,p) level of theory were calculated for optimized structure. Mulliken charge of the5Br1HB molecule was also presented and interpreted. Electronic structures features (HOMOLUMOand molecular electrostatic potential surface (MEP)) of the title molecule wereperformed using TD-DFT/B3LYP/6-311+G(d,p) method. The theoretical values with theexperimental values showed very good agreement.
KW  - 5-bromo-1h benzimidazole
KW  - FT-Raman
KW  - FT–IR
N2  - Bu makalede 5-bromo-1h benzimidazolun (5Br1HB) spektroskopik özellikleri deneysel veteorik yöntemlerle incelendi. Minimum enerjili geometrinin titreşim spektrumları, Mullikenve NMR analizi yapıldı ve teorik olarak da yoğunluk fonksiyon teori (YFT)hesaplamalarıB3LYP/6-311+G(d,p) metoduyla hesaplandı.5Br1HB molekülünün Mullikenyükleri de sunuldu ve yorumlandı. Başlıktaki molekül için elektronik yapı özellikleri(HOMO-LUMO ve moleküler elektrostatik potansiyel yüzey (MEP)) TD-DFT/B3LYP/6-311+G(d,p) metodu kullanılarak gerçekleştirildi. Deneysel değerlerle teorik değerler çok iyiuyum gösterdi.
CR  - Charansingh, G., Ganesh, J., Mohammad, S., Rajesh, K., Anant, G., Deepak, N., Mahendra, S., Bioorg. Med. Chem. Lett. 2008, 18, 6244.
CR  - Orjales, A.; Mosquera, R.; Labeaga, L.; Rodes, R. J. Med. Chem. 1997, 40, 586.
CR  - Comprehensive Heterocyclic Chemistry II; Grimmett, M. R., Katritzky, A. R., Rees, C. W., Scriven, E. F. V., Eds.; Pergamon Press: Oxford, 1996. Vol. 3, pp. 77–22
CR  - J. Mann, A. Baron, Y. Opoku-Boahen, E. Johansson, G. Parkinson, L.R. Kelland, S. Neidle, J. Med. Chem. 44 (2001) 138–144
CR  - N.T. Abdel-Ghani, A.M. Mansour, Eur. J. Med. Chem. 47 (2012) 399–411.
CR  - N.M. Goudgaon, V. Dhondiba, A. Vijayalaxmi, Indian J. Heterocycl. Chem. 13 (2004) 271–272
CR  - N.T. Abdel-Ghani, A.M. Mansour, Spectrochim. Acta A 91 (2012) 272–284.
CR  - P.N. Preston, Chem. Rev. 74 (1974) 279–314.
CR  - S. Mohan, Spectrochim. Acta, A 47 (1991) 1111.
CR  - T.D. Klots, P. Devlin, W.B. Collier, Spectrochim. Acta, A 53 (1997) 2445.
CR  - M.A. Morsy, M.A. Al-Khadi, A. Suwaiyan, J. Phys. Chem. A 106 (2002) 9196.
CR  - S. Yurdakul, C. Yilmaz, Vibrational Spectrosc. 21 (1999) 127.
CR  - J.P. Merrick, D. Moran, L. Radom, J. Phys. Chem. A 111 (2007) 11683.
CR  - J. Baker, A.A. Jarzecki, P. Pulay, J. Phys. Chem. A102 (1998) 1412–1424.
CR  - P. Pulay, J. Baker, K. Wolinski, 2013 Green AcresRoad, Suite A, Fayettevile, AR72703, USA.
CR  - M.E. Casida, J.M. Seminario (Eds.), Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry, vol. 4, Elsevier, Amsterdam, 1996, p. 391.
CR  - R.Ditchfield, Chem. Phys.76(1972)5688–5691.
CR  - E.B. Sas, M. Kurt, M. Karabacak, A. Poiyamozhi, N. Sundaraganesan, Journal of Molecular Structure 1081 (2015) 506–518.
CR  - Long-Huai Cheng, Zheng Zheng, Zhi-Li Han, Zhi-Chao Wu, Hong-Ping Zhou, Acta Cryst. E68 (2012) o2890. ISSN 1600.
CR  - V. Arjunan, A. Raj, C.V. Mythili, S. Mohan, Journal of Molecular Structure 1036 (2013) 326–340
CR  - T.S. Xavier, N. Rashid, I. H. Joe, Spectrochimica Acta Part A 78 (2011) 319–326
CR  - [21] N. Puviarasan, V. Arjunan, S. Mohan, Turk.J. Chem.,2002, 26, 323.
CR  - [22] N. T. A. Ghani, A. M. Mansour, Spectrochimica Acta Part A, 91 (2012) 272–284
CR  - [23] N. T. A. Ghani, A. M. Mansour, Spectrochimica Acta Part A, 86 (2012) 605–613
CR  - [24] G. Varsanyi, Vibrational Spectra of Benzene Derivatives, Academic Press: New York, 1969.
CR  - [25] V. Krishnakumar, V. Balachandran, T. Chithambarathanu, Spectrochim. Acta,2005, 62A, 918.
CR  - [26] V. Krishnakumar, R. John Xavier, Indian J. Pure Appl. Phys.,2003, 41, 597.
CR  - [27] V. Krishnakumar, V.N. Prabavathi, Spectrochim. Acta, 2008, Part A 71, 449.
CR  - [28] F. Weinhold, C. R. Landıs, Chemistry Education Research and Practice in Europe, 2001, 2, 2, 91–104
CR  - [29] D.N. Sathyanarayana, Vibrational Spectroscopy – Theory and Applications, second ed., New Age International (P) Limited Publishers, New Delhi, 2004.
CR  - [30] V. Krishna Kumar, R. John Xavier, Ind. J. Pure Appl. Phys. 41 (2003) 95.
CR  - [31] G. Varsanyi, Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, vol. 1, Adam Hilger, London, 1974.
CR  - [32] S. Pinchas, D. Samuel, M. Weiss-Broday, J. Chem. Soc. 1688. (1961).
CR  - [33] L. Kahovec, K.W.F. Kohlreusch, Monatsh. Chem. 74 (1941) 333.
CR  - [34] R. Ditchfield, J. Chem. Phys.,1972, 56 ,5688–5691.
CR  - [35] K. Wolinski, J. F. Hinton, P. Pulay, J. Am. Chem. Soc.,1990, 112, 8251–8260.
CR  - [36] H.O. Kalinowski, S. Berger, S. Braun, Carbon–13 NMR spectroscopy, John Wiley and Sons, Chichester, 1988
CR  - [37] K. Pihlaja, E. Kleinpeter (Eds.), Carbon–13 chemical shifts in Structural and Sterochemical Analysis, VCH Publishers, Deerfield Beach, 1994
CR  - [38] I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.
CR  - [39] K. Fukui, Science 218, 1982, 747-754.
CR  - [40] E. Scrocco, J. Tomasi, Adv. Quantum Chem. 11 (1978) 115–121.
CR  - [41] C. Muñoz-Caro, A. Niño, M.L. Sement, J.M. Leal, S. Ibeas, J. Org. Chem. 65 (2000) 405–410.
CR  - [42] P. Politzer, K.C. Daiker, The Force Concept in Chemistry, Van Nostrand Reinhold Co., 1981.
CR  - [43] P. Politzer, P.R. Laurence, K. Jayasuriya, in: J. McKinney, Structure Activity Correlation in Mechanism Studies and Predictive Toxicology, Special Issue of Environ. Health Perspect., vol. 61, 1985, p. 191.
CR  - [44] P. Politzer, J.S. Murray, in: D.L. Protein, R. Beveridge, R. Lavery (Eds.), Theoretical Biochemistry and Molecular Biophysics: A Comprehensive Survey, vol. 2, Adenine Press, Schenectady, NY, 1991, pp. 165–191.
CR  - [45] E. Scrocco, J. Tomasi, Topics in Current Chemistry, vol. 42, Springer Verlag, Berlin, 1973.
CR  - [46] P. Politzer, D.G. Truhlar (Eds.), Chemical Applications of Atomic and Molecular Electrostatic Potentials, Plenum Press, NY, 1981.
UR  - https://doi.org/10.16984/saufenbilder.296818
L1  - https://dergipark.org.tr/en/download/article-file/308218
ER  -