saujs Sakarya University Journal of Science 2147-835X Sakarya University 10.16984/saufenbilder.296818 Metrology, Applied and Industrial Physics Metroloji,Uygulamalı ve Endüstriyel Fizik Ft-raman, ft-ir, nmr and dft calculations of 5-bromo-1h benzimidazole 5-bromo-1h benzimidazolun ft-raman, ft-ir, nmr ölçümleri ve dft hesaplamalari Babur Şaş Emine Kurt Mustafa 06 01 2017 21 3 430 441 07 13 2016 02 16 2017 Copyright © 1997, Sakarya University Journal of Science 1997 Sakarya University Journal of Science

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.

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.

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