Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively.

Vibrational spectra, NMR and HOMO-LUMO analysis of 9-fluorenone-2-carboxylic acid.

The present work deals with the vibrational spectroscopic studies of 9-fluorenone-2-carboxylic acid (9F2CA) by means of quantum chemical calculations. Comprehensive theoretical and experimental FTIR and FT-Raman spectral analysis of 9F2CA have been carried out by using DFT/B3LYP method with 6-31G(d,p) basis set. The equilibrium molecular geometry, harmonic vibrational frequencies, infrared and Raman intensities of 9F2CA have been calculated.

Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol.

In the present work, we reported a combined experimental and theoretical study on conformational stability, molecular structure and vibrational spectra of 2,4-di-tert-butylphenol (2,4-DTBP). The FT-IR (400-4000cm(-1)) and FT-Raman spectra (50-3500cm(-1)) of 2,4-DTBP were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2,4-DTBP in the ground-state have been calculated by using the density functional BLYP/B3LYP methods.

Cell-to-cell diversity in protein levels of a gene driven by a tetracycline inducible promoter.

Background: Gene expression in Escherichia coli is regulated by several mechanisms. We measured in single cells the expression level of a single copy gene coding for green fluorescent protein (GFP), integrated into the genome and driven by a tetracycline inducible promoter, for varying induction strengths. Also, we measured the transcriptional activity of a tetracycline inducible promoter controlling the transcription of a RNA with 96 binding sites for MS2-GFP.

Anharmonic vibrational analysis of 3,4-diaminopyridine and 3-aminopyridine by density functional theory calculations.

In this work, we will report a combined experimental and theoretical study on molecular structure and vibrational analysis of 3,4-diaminopyridine (3,4-DAP) and 3-aminopyridine (3-AP). The Fourier transform infrared and Fourier transform Raman spectra of 3,4-DAP were recorded in the solid phase. The molecular geometry, harmonic vibrational wavenumbers of 3-AP and 3,4-DAP in the ground-state have been calculated by using MP2 and density functional methods (B3LYP) using 6-311++G(d,p) as basis set.

Molecular structure and vibrational spectra of 2- and 5-methylbenzimidazole molecules by density functional theory.

The FT-IR and FT-Raman spectra of 2-methylbenzimidazole (2-MB) and 5-methylbenzimidazole (5-MB) molecules have been recorded between 400-4000 cm(-1) and 50-3500 cm(-1) region, respectively. The molecular geometry and vibrational frequencies of 2- and 5-MB molecules in the ground state have been calculated by using the density functional methods (B3LYP) with 6-311++G(d,p) and 6-31 G(d,p) as basis sets. The total energy distributions (TEDs) for the normal modes were computed for the minimum energy structure of the molecules.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N'-dimethylamino pyridine.

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 4-N,N'-dimethylamino pyridine (4NN'DMAP). The Fourier transform infrared and Fourier transform Raman spectra of 4NN'DMAP was recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods with 6-31G(d,p) and 6-311++G(d,p) basis sets.