PHYSICAL PROPERTIES OF POLYETHYLENE GLYCOLSAND THEIR DEPENDENCE ON TOPOLOGICAL INDICES

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RAHMATI M.; MOHAMMADINASAB E.

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Seminar: IRANIAN SEMINAR OF ORGANIC CHEMISTRY
Year:2014 | Issue:22

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Title

PHYSICAL PROPERTIES OF POLYETHYLENE GLYCOLSAND THEIR DEPENDENCE ON TOPOLOGICAL INDICES

Author(s)

RAHMATI M. | MOHAMMADINASAB E. | Issue Writer Certificate

Keywords

POLYETHYLENE GLYCOL

AB INITIO METHOD

TOPOLOGICAL INDEX

Abstract

IN THE FIRST PART OF THIS STUDY, PHYSICALPROPERTIES OF 11 DIFFERENT TYPES OF POLYETHYLENE GLYCOLS: C2NH4N+2ON+1 (N: 1-11) SUCH ASDIPOLE (D), QUADRUPOLE (Q), OCTAPOLE (O) AND HEXADECAPOLE (HEX) ELECTRIC MOMENTS ARE CALCULATED BY USE OF THE GAUSSIAN 98 PROGRAM AT THE HARTREE-FOCK (HF) LEVELS ON 3-21G BASIS SET. IN THE SECOND PART OF THIS STUDY FOR ABOVE MENTIONED MOLECULES ARE CALCULATED 5 TOPOLOGICAL INDICES SUCH AS RANDIC (X), ZAGREB (M1), SCHULTZ (MTI), WIENER (W) AND BALABAN (J) AND THEN THE RELATIONSHIP OF MENTIONED PHYSICAL PROPERTIES WITH ABOVE MENTIONED TOPOLOGICAL INDICES IS STUDIED. AFTER CALCULATING THE INDICES PREVIOUSLY DEFINED, PARTIAL LEAST SQUARES REGRESSION WAS PERFORMED AND THE BEST MODEL WAS TAKEN AS THE ONE PRESENTING THE OPTIMAL VALUE OF PREDICTION COEFFICIENT, TAKING INTO ACCOUNT THE NUMBER OF DESCRIPTORS USED.ACCORDING TO THE DATA: RESULT 1) THE VALUES OF Q AND HEX MOMENTS DECREASE BYINCREASING NUMBER OF CARBONS AND INCREASING VALUES OF THE X, M1, MTI, W, J INDICES OF THE POLYETHYLENEGLYCOLS. THE LOGARITHMIC OF ABSOLUTEVALUES OF Q AND HEXMOMENTS INCREASE BY INCREASING NUMBER OF CARBONS AND INCREASING VALUES OF THEMENTIONED INDICES OF THE STUDIED MOLECULES. DAND O MOMENTS HAVE NOT GOOD CORRELATION WITH VALUES OF THE X, M1, MTI, W, J INDICES. RESULT 2: LINEAR DIAGRAMS OF Q, HEX, LOGQ, LOGHEX VERSUS THE X, M1, MTI, W, J ARE DRAWN AND THEIR ONE DEGREE EQUATIONS WAS DEFINED AND THE VALUES OF R2 IS CHARACTERIZED FOR THEM. ACCORDING TO THE DATA THE VALUES OF R2 IN LINEAR EQUATION OF Q MOMENT VERSUS THE 4 TOPOLOGICAL INDICES SUCH AS X, M1, MTI, W IS ACCEPTABLE AND IS NEAR TO 1. THE VALUES OF R2 IN LINEAR EQUATIONS OF HEX MOMENT VERSUS THE W, MTI INDICES IS ACCEPTABLE AND NEAR TO 1. THE VALUES OF R2 IN LINEAR EQUATION OF LOGQ AND LOGHEX VERSUS THE 3 TOPOLOGICAL INDICES SUCH AS X, M1, J IS ACCEPTABLE (NEAR TO 1). QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS (QSPR) SUBJECTS ARE STUDIED AND THE RESULTS OF QUANTUM CALCULATIONS ARE COMPARED WITH THE RESULTS OF LINEAREQUATIONS OF GRAPH THEORY CALCULATIONS AND THEN IS DEFINED THAT THE VALUES OF THE Q AND HEX MOMENTS HAVE NOT CORRELATION WITH ABOVE MENTIONED TOPOLOGICAL INDICES, BUT THE VALUES OF LOGQ HAS GOOD CORRELATION WITH M1, X INDICESRESPECTIVELY, THEREFORE M1 IS THE BEST INDEX FOR PREDICTING THE VALUES OF LOGQ. AND ALSO THE VALUES OF LOG HEX HAS GOOD CORRELATION WITH J, M1, X INDICES RESPECTIVELY. THEREFORE J IS THE BEST INDEX FOR PREDICTING THE VALUES OF LOGHEX. FURTHER, THE RESULTS OF SUCH STUDIES ARE USED TO GET INTO THE QSPR SUBJECTS.

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APA: Copy

RAHMATI, M., & MOHAMMADINASAB, E.. (2014). PHYSICAL PROPERTIES OF POLYETHYLENE GLYCOLSAND THEIR DEPENDENCE ON TOPOLOGICAL INDICES. IRANIAN SEMINAR OF ORGANIC CHEMISTRY. SID. https://sid.ir/paper/913341/en

Vancouver: Copy

RAHMATI M., MOHAMMADINASAB E.. PHYSICAL PROPERTIES OF POLYETHYLENE GLYCOLSAND THEIR DEPENDENCE ON TOPOLOGICAL INDICES. 2014. Available from: https://sid.ir/paper/913341/en

IEEE: Copy

M. RAHMATI, and E. MOHAMMADINASAB, “PHYSICAL PROPERTIES OF POLYETHYLENE GLYCOLSAND THEIR DEPENDENCE ON TOPOLOGICAL INDICES,” presented at the IRANIAN SEMINAR OF ORGANIC CHEMISTRY. 2014, [Online]. Available: https://sid.ir/paper/913341/en

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