Konu "Vibrational spectra" için listeleme
Toplam kayıt 25, listelenen: 1-20
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Analysis of vibrational spectra of 2 and 3-methylpiperidine based on density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)The experimental and theoretical vibrational spectra of 2 and 3-methylpiperidine (abbreviated as 2-MP and 3-MP) were studied. The FT-Infrared spectra of 2-MP and 3-MP molecules were recorded in the liquid phase. The ... -
Crystal structure, vibrational spectroscopy, 1H NMR, and DFT analyses with antibacterial activity studies on silver nitrate complex of 5-iodoindole
(Elsevier, 2023)A novel complex silver nitrate of 5-iodindole molecule has been synthesized and characterized by single-crystal X-ray diffraction, infrared and Raman spectroscopy, and 1H NMR analysis. DFT calculations were performed using ... -
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
(Elsevier, 2023)In this work, quantum chemical descriptors and a vibrational analysis of 4-Phenylpyrimidine (4-PPy) were also investigated. Through conformational analysis, the most stable conformer can be determined. The geometry of the ... -
DFT, FT-IR, FT-Raman and NMR studies of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles
(ELSEVIER SCIENCE BV, 2011)We present a detailed analysis of the structural and vibrational spectra of some novel azo dyes. 2-(Substituted phenylazo)malononitriles were synthesized by the coupling reaction of the diazonium salts, which were prepared ... -
Experimental and DFT studies of 2-methyl-quinoxaline and its silver (I) complex: Non-covalent interaction analysis, antimicrobial activity and molecular docking study
(Elsevier B.V., 2022)The current study describes the characterization and vibrational spectra (elemental analysis, FT-IR, 1H NMR and UV–Visible absorption) of 2-Methyl-quinoxaline (2-MQ) and synthesized [Ag(2-Methyl-quinoxaline)(NO3)]. The ... -
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities ... -
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4'& nbsp;-Dimethoxy-2,2'-Bipyridine
(Elsevier, 2022)The present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4'-dimethoxy-2,2'-bipyridine (Dmobpy). The results of experimental Fourier Transform Infrared (FT-IR) and ... -
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine
(Elsevier B.V., 2022)The present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4′-dimethoxy-2,2′-bipyridine (Dmobpy). The results of experimental Fourier Transform In- frared (FT-IR) ... -
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination ... -
The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational ... -
Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FFAR and Raman spectra of molecule have been measured. The optimized geometric bond lengths have been ... -
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)The near-infrared Fourier transform (NIR-FT) Raman and Fourier transform infrared (FT-IR) spectral analyses of 2,6-bis(benzylidene)cyclohexanone (BBC) molecule, a potential drugs for the treatment of P388 leukemia cells, ... -
Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method
(ELSEVIER SCIENCE BV, 2013)In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000-400 ... -
Molecular structure, quantum chemical and spectroscopic properties of 2,6-dibromonaphthalene by density functional theory calculations
(Elsevier, 2022)In this work, the quantum chemical calculations were performed by means of the Gaussian09 packet pro-gram, using DFT in gas phase at the B3LYP level, with cc-pVDZ, cc-pVTZ, 6-31G(d,p) and 6-311G(d,p) basis sets. The most ... -
Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-chloro-7-nitrobenzofurazan (NBD-Chloride). The FT-IR (400-4000 cm(-1)) and ... -
The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra have been interpreted in terms of fundamentals modes, combination ... -
The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically ... -
The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methylboronic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of methylboronic acid (MBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted interms of fundamentals modes, combination and ... -
The spectroscopic (FTIR, FT-Raman, UV and NMR), first-order hyperpolarizability and HOMO-LUMO analysis of 4-amino-5-chloro-2-methoxybenzoic acid
(ELSEVIER SCIENCE BV, 2012)The solid phase FTIR and FT-Raman spectra of 4-amino-5-chloro-2-methoxybenzoic acid (4A5Cl2MBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra have been interpreted in terms of ... -
Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach
(ELSEVIER, 2012)In the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman ...
