Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol].

Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH2 group the other four modes are pure group modes. The rocking and wagging modes of the NH2 group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding.

Comparative structural and vibrational study of the four lowest energy conformers of serotonin.

A computational investigation of all possible lowest energy conformers of serotonin was carried out at the B3LYP/6-311++G** level. Out of the 14 possible lowest energy conformers, the first 4 conformers were investigated thoroughly for the optimized geometries, fundamental frequencies, the potential energy distributions, APT and natural charges, natural bond orbital (NBO) analysis, MEP, Contour map, total density array, HOMO, LUMO energies. The second third and fourth conformers are energetically at higher temperatures of 78, 94 and 312K respectively with respect to the first one. Bond angles and bond lengths do not show significant variations while the dihedral angles vary significantly in going from one conformer to the other. Some of the vibrational modes of the indole moiety are conformation dependent to some extent whereas most of the normal modes of vibration of amino-ethyl side chain vary significantly in going from one conformer to conformer. The MEP for the four conformers suggested that the sites of the maximum positive and negative ESP change on changing the conformation. The charges at some atomic sites also change significantly from conformer to conformer.

Single mode tapered fiber-optic interferometer based refractive index sensor and its application to protein sensing.

We demonstrate refractive index sensors based on single mode tapered fiber and its application as a biosensor. We utilize this tapered fiber optic biosensor, operating at 1550 nm, for the detection of protein (gelatin) concentration in water. The sensor is based on the spectroscopy of mode coupling based on core modes-fiber cladding modes excited by the fundamental core mode of an optical fiber when it transitions into tapered regions from untapered regions. The changes are determined from the wavelength shift of the transmission spectrum. The proposed fiber sensor has sensitivity of refractive index around 1500 nm/RIU and for protein concentration detection, its highest sensitivity is 2.42141 nm/%W/V.