INTRODUCTION: THE CRUCIAL IMPORTANCE OF PROTON transfer REACTIONS BETWEEN PROTON DONORS AND ACCEPTORS IN THE BIOLOGICAL energy CONVERSION PROCESS IS WIDELY KNOWN. SOME OF THE PROTON transfer REACTIONS OCCUR IN THE PRESENCE OF OTHER PROCEDURES SUCH AS ELECTRON transfer. THE PROCESSES OF OXYGEN EVOLUTION IN PHOTOSYNTHESIS AND OXIDATION PROCESSES IN MITOCHONDRIA ARE THE EXAMPLES IN WHICH THE PROTON ALONG WITH ELECTRON transfer REACTIONS OCCUR ADDITIONALLY HYDROGEN BONDED SYSTEMS HAVE THE HIGHEST IMPORTANCE IN BIOLOGY, SOLUTION CHEMISTRY AND ACID-BASE SYSTEMS. FOR A NOTABLE EXAMPLE, THE PRESENCE OF HYDROGEN BONDS IN AMINO ACIDS IS IMPORTANT FOR THE FINAL THREE DIMENSIONAL STRUCTURES OF PROTEINS SUCH AS TERTIARY AND QUATERNARY STRUCTURES. THIS SIGNIFICANCE OF PROTON transfer REACTION AND HYDROGEN BONDED SYSTEMS CREATES A CENTER OF ATTENTION FOR SCIENTISTS AND MANY STUDIES HAVE BEEN DONE TO UNDERSTAND THE CHEMISTRY OF PROTON transfer REACTION. IN THIS RESEARCH, THERMODYNAMICS OF intramolecular HYDROGEN transfer BETWEEN ENOLE AND KETONES WERE CHOSEN TO STUDY THEIR THERMODYNAMICS AND KINETICS.

BACKGROUND: ENOL FORMS OF B-DIKETONE COMPOUNDS HAVE CAPABILITY OF FORMATION A RELATIVELY STRONG intramolecular HYDROGEN BOND (IHB). BECAUSE OF CONSEQUENTIAL ROLE OF THESE COMPOUNDS IN INDUSTRY [1-2], INVESTIGATION OF THEIR IHB STRENGTH IS OF SIGNIFICANT IMPORTANCE. …

BACKGROUND: GLUTATHIONE (GSH) IS A PHYSIOLOGICALLY IMPORTANT TRIPEPTIDE (CONSISTING OF GLUTAMATE, CYSTEINE AND GLYCINE) [1]. ABERRANT LEVELS OF GSH HAVE BEEN ASSOCIATED WITH A NUMBER OF DISEASES, INCLUDING CANCER, AIDS, ALZHEIMER‟S AND CARDIOVAS [2]. A SIMPLE AND EFFICIENT COLORIMETRIC METHOD FOR THE NAKED-EYE DETECTION AND QUANTIFICATION OF GSH IN BIOLOGICAL FLUIDS WAS DEVELOPED [3]. THIS ABSTRACT FOCUSES ON THE COLORIMETRIC SENSORS FOR GSH ACCORDING TO intramolecular CHARGE transfer (ICT) MECHANISMS BETWEEN SENSORS AND GSH. WE USED SOLOCHOROM DARK BLUE (CALCON) FOR THIS SENSOR AS AN ELECTRON DONOR–ACCEPTOR COMPOUND. THIS COMPOUND WITH STRONG ICT CHARACTER WAS DESIGNED AS A COLORIMETRIC SENSOR FOR DETECTION GSH.METHODS: IN THIS RESEARCH, CATIONIC DYE CALCON WAS ADDED TO BORATE BUFFER IN OPTIMAL CONDITIONS (PH=9, CONCENTRATION DYE= 0.001).THEN DIFFERENT AMINO ACID SOLUTIONS WITH CONCENTRATION OF 0.001M ADDED. ABSORPTION SPECTRUM OF SOLUTIONS WAS MEASURED. CHANGING IN ABSORPTION SPECTRUM WITH ADDED GSH SOLUTION CHANGES SOLUTION COLOR FROM BLUE TO VIOLET.RESULTS: COLOR OF CHEMOSENSOR CHANGES FROM BLUE TO VIOLET WITHIN ABSORPTION SPECTRUM WAVELENGTH FROM 576 NM TO 650 NM. LINEAR RANGE AND LOW DETECTION LIMIT WERE CALCULATED FOR THIS CHEMOSENSOR WHICH RESPECTIVELY ARE 4.62×10-6- 4.867×10-5 M AND 3.591×10-7 M.CONCLUSION: IN THIS INVESTIGATION, WE HAVE DEVELOPED A COLORIMETRIC CHEMOSENSOR CALCON WITH AMINO ACID GSH IN AQUEOUS ENVIRONMENT. WE REPORTED A SIMPLE AND EASY WAY TO MAKE RECEPTOR (CALCON) THAT RESPOND EFFICIENTLY IN THE ICT MECHANISM FOR NACKED-EYE DETECTION OF GSH AMONG OTHER KIND OF AMINO ACIDS.

IN THIS WORK, intramolecular PHOTO-INDUCED PROTON transferS IN 6-HYDROXY-7H-BENZO[C]FLUOREN-7- ONE (HBFO) AND ITS SUBSTITUTED COMPOUND IN GAS PHASE ARE INVESTIGATED USING TD-DFT METHOD AT M06-2X/6- 311++G(D,P) LEVEL OF THEORY.. ..

IN THIS EXPLORE, THE CALCULATION OF GROUND STATE intramolecular PROTON transfer (GSIPT) AND EXCITED STATE intramolecular PROTON transfer (ESIPT) ON 2-(3H-INDOL-2-YL) PHENOL DERIVATIVES WAS CARRIED OUT AT THE PBE1PBE/6-311++G(2D,2P) LEVEL OF THEORY. THE POTENTIAL energy SURFACES WERE CALCULATED FOR GROUND AND EXCITED STATES. ...

PHOTOINDUCED ELECTRON transfer AND PROTON transfer ARE THE FUNDAMENTAL PROCESSES IN THE REALM OF PHOTOCHEMISTRY. EXTENSIVE INTEREST HAS BEEN SHOWN BY THE PHOTOSCIENTISTS IN STUDYING EXCITED STATE INTER AND intramolecular PROTON transfer (ESPT AND ESIPT, RESPECTIVELY) REACTIONS OWING TO, IN PARTICULAR, THEIR SIMPLICITY AND DIVERSE APPLICATIONS [1].PROTON transfer IS ONE OF THE MOST FUNDAMENTAL REACTIONS, AND IT IS FOUND UBIQUITOUSLY IN CHEMICAL AND BIOLOGICAL PROCESSES. VARIOUS TYPES OF PROTON transfer HAVE BEEN REPORTED IN BOTH THE GROUND AND EXCITED STATES. EXCITED STATE intramolecular PROTON transfer (ESIPT) HAS RECEIVED MUCH ATTENTION BECAUSE OF THE SIMPLICITY OF ITS REACTION PATTERN. THE ESIPT SYSTEM GENERALLY REQUIRES HYDROGEN BONDING FORMATION BETWEEN VICINAL PROTON DONOR AND PROTON ACCEPTOR GROUPS [2]. IN THIS WORK, WE REPORTED OUR INVESTIGATION ON ESIPT, BASED ON THE EFFECT OF ATOMS SUBSTITUTIONS S, O AND N ON THE DERIVATIVES OF COMPOUND A. THE intramolecular PROTON transfer (IPT) IN THE GROUND (GSIPT) AND EXCITED (ESIPT) STATES OF A DERIVATIVES WERE STUDIED USING DFT-PBE1PBE/6-311++G (2D, 2P) AND TDDFTPBE1PBE/ 6-311++G (2D, 2P) LEVELS OF THEORY, RESPECTIVELY.POTENTIAL energy CURVES, DIPOLE MOMENT, REACTION COORDINATE AND OTHER GEOMETRIC PARAMETERS HAVE BEEN INVESTIGATED. THE RESULTS REVEALTHAT THE IPT PROCESS DOES NOT OCCUR IN THE GROUND STATE BUT IT IS FEASIBLE IN THE S1 STATE.

THE EXCITED-STATE intramolecular PROTON transfer PROCESS (ESIPT) HAS BEEN INVESTIGATED IN THE S1 AND T1 STATES OF [2, 2′-BIPYRIDYL] -3, 3′-DIOL USING THE CIS METHOD. STATIC INVESTIGATION OF STATIONARY POINTS HAS BEEN PERFORMED BY DFT METHOD. THESE CALCULATIONS SHOW THAT THE CONCERTED DIPROTON transfer IN T1 PROCEEDS AND DIKETO (DK) FORM IS STABLE FORM IN THIS STATE....