Physical Sciences and Mathematics Commons^™

Thermochemistry And Bond Energies Of Acetohydrazide, Amides And Cyclic Alkyl Ethers, Sumit Charaya

Theses

Structure, thermochemical properties, bond energies and internal rotation potentials of Acetic Acid Hydrazide (CH₃CONHNH₂), Acetamide (CH₃CONH₂) and N-methyl Acetamide (CH3CONHCH3) and their radicals corresponding to loss of hydrogen atom have been studied. Gas phase standard enthalpies of formation and bond energies were calculated using the DFT methods B3LYP/6-31G(d,p), B3LYP/6-31G(2d,2p) and the composite CBS-QB3 methods employing a series of work reactions to further improve accuracy of the ΔH_f°(298K). Molecular structures, vibration frequencies and internal rotor potentials were calculated at DFT level. The enthalpies of the parent molecules CH₃-C=ONHNH_{2 …}

Synthesis Towards Synthetic Adenosine Receptor, Rajni Gupta

Theses

Adenosine is a biologically important molecule as it acts as local modulator with cytoprotective function in the body. Adenosine accumulates in the extracellular space in response to metabolic stress and cell damage, and elevations in extracellular adenosine level are found in conditions like myocardial ischemia, hypoxia, inflammation and trauma. Its abnormal concentration therefore could be a marker of many diseases. Therefore determining its concentration can help understand the physiological state of the body. However its selective detection by synthetic receptors is not possible till date.

Efforts have been made here to design molecular tweezer for adenosine. Multistep synthesis was done …