Μελέτη ενώσεων βιολογικού ενδιαφέροντος με πολυπυρηνικό και δισδιάστατο NMR και FT-IR και εφαρμογή θεωρητικών υπολογιστικών προγραμμάτων (Bachelor thesis)

Βακκά, Κωνσταντίνα


THE SUBJECT OF THIS PHD THESIS IS TO STUDY THE SOLVATION AND MORE SPECIFICALLY THE HYDRATION OF MOLECULES OF BIOLOGICAL INTEREST WITH THE COMBINED USE OF NMR(17^O, 13^C-^1 H NOE, 15^N-^1 H HMQC), IR AND THEORETICAL CALCULATIONS. A NEW MODEL OF HYDRATION OF AMIDES BASED ON 17 ^O NMR CHEMICAL SHIFTS IS PRESENTED. SPECIFIC HYDRATION AT THE AMIDE OXYGEN IS DEMONSTRATED TO INDUCE LARGE ANDSPECIFIC MODIFICATION OF THE 17^O SHIELDING CONSTANTS. IR AND 17^O NMR SPECTROSCOPY APPEAR TO BE REFLECTING A SIMILAR TYPE OF ELECTRONIC PERTURBATION, HYDROGEN BONDING AND DIPOLE - DIPOLE SOLUTE - SOLVENT INTERACTIONS. IDENTICAL HYDRATION OF THE CIS/TRANS ISOMERS WAS FOUND FOR A VARIETY OF AMIDES, AND PROTECTED DIPEPTIDES. THE POPULATION DIFFERENCE THEREFORE OF TWO ISOMERS SHOULDATTRIBUTED TO STERIC INTERACTION OF ALKYL SUBSTITUTION. THESE RESULTS ARE INAGREEMENT WITH THEORETICAL CALCULATIONS (AB INITIO, MOLECULAR MECHANICS) ON SIMPLE AMIDES. THE STERICALLY HINDERED TERT - BUTYLFORMAMIDE SHOWS A DIFFERENTIAL HYDRATION OF THE CIS/TRANS ISOMER WHICH CAN BE ATTRIBUTED TO THE PRESENCE OF THE BULKY TERT - BUTYL GROUP WHICH RESULTS IN THE REDUCED HYDRATION OF THE TRANS ISOMER AND OF THE OUT - OF PLANE DEFORMATION OF THE TRANS AMIDE GROUP AS REVEALED WITH THE COMBINED USE OF 17^O AND 13^C,^1 H NOE AND ^15, N-^1 H HMQCNMR SPECTROSCOPY.
Alternative title / Subtitle: STUDIES OF MOLECULES OF BIOLOGICAL INTEREST WITH MULTINUCLEAR AND TWO - DIMENSIONAL NMR FT - IR AND THEORETICAL CALCULATIONS
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων Σχολή Θετικών Επιστημών Τμήμα Χημείας
Keywords: Δεσμοί υδρογόνου,Διπεπτίδια,Επιδιαλύτωση,Θεωρητικοί υπολογισμοί (εξ' υπαρχης mm2),Πυρηνικός μαγνητικός συντονισμός,Υπέρυθρη φασματοσκοπία
URI: http://olympias.lib.uoi.gr/jspui/handle/123456789/413
Link: http://thesis.ekt.gr/thesisBookReader/id/8354#page/1/mode/2up
Appears in Collections:Διδακτορικές Διατριβές

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