Structural and Spectroscopic (FT-IR, FT-RAMAN, NMR, UV-VIS) Investigations on 4-MethoxyAcetophenone Using Quantum Computational Methods
نویسندگان
چکیده
منابع مشابه
Structural Analysis of Hirudin Using FT-IR and FT-Raman Spectroscopic Techniques
FT-IR and FT-Raman spectra of hirudin have been recorded from the native solid hirudin. The conformation of the molecule has been discussed on the basis of IR and Raman data. It has been concluded that hirudin molecule has a mixed a-helix and random coil conformation.
متن کاملQuantum mechanical and spectroscopic ( FT - IR , FT - Raman , 1 H NMR and UV ) investigations of 5 - nitro - 2 - phenylbenzoxazole
a r t i c l e i n f o
متن کاملQuantum mechanical and spectroscopic ( FT - IR , FT - Raman , 1 H NMR and UV ) investigations of 2 - ( p - nitrobenzyl ) benzoxazole
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2(p-nitrobenzyl)benzoxazole have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations are done using GAR2PED program. The optimized geometrical parameters are in agreement with that of similar deriva...
متن کاملExperimental Spectroscopic (FT-IR, FT-Raman, NMR) and DFT Studies of 7-methoxy-4-bromomethylcoumarin
The vibrational fundamental modes of 7-methoxy4-bromomethylcoumarin (7BMC) have been analyzed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimized geometry by B3LYP method with 6-311++G (d, p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experime...
متن کاملThe Spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis) and first order hyperpolarizability, Homo and Lumo analysis of Maleic anhydride By HF and DFT Methods
In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of Maleic anhydride is presented. The vibrational frequencies of the title compound were obtained theoretically by HF and DFT calculations employing the standard 6-311++G(d,p) basis sets for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the range of 1...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: International Journal of Research in Advent Technology
سال: 2019
ISSN: 2321-9637
DOI: 10.32622/ijrat.742019207