Ft-raman, ft-ir, nmr and dft calculations of 5-bromo-1h benzimidazole

Year 2017, , 430 - 441, 01.06.2017

Emine Babur Şaş , Mustafa Kurt

https://doi.org/10.16984/saufenbilder.296818

Cited By: 2

Abstract

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 the
5Br1HB molecule was also presented and interpreted. Electronic structures features (HOMOLUMO
and molecular electrostatic potential surface (MEP)) of the title molecule were
performed using TD-DFT/B3LYP/6-311+G(d,p) method. The theoretical values with the
experimental values showed very good agreement.

Keywords

5-bromo-1h benzimidazole, FT-Raman, FT–IR

5-bromo-1h benzimidazolun ft-raman, ft-ir, nmr ölçümleri ve dft hesaplamalari

Abstract

Bu makalede 5-bromo-1h benzimidazolun (5Br1HB) spektroskopik özellikleri deneysel ve
teorik yöntemlerle incelendi. Minimum enerjili geometrinin titreşim spektrumları, Mulliken
ve NMR analizi yapıldı ve teorik olarak da yoğunluk fonksiyon teori (YFT)
hesaplamalarıB3LYP/6-311+G(d,p) metoduyla hesaplandı.5Br1HB molekülünün Mulliken
yükleri 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 iyi
uyum gösterdi.

Keywords

5-bromo-1h benzimidazol, FT-Raman, FT–IR

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