THE PREDICTION OF SOME PROPERTIESOF POLYETHYLENEGLYCOLS WITH GRAPH THEORY

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RAHMATI M.; MOHAMMADINASAB E.

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Seminar Paper

Paper Information

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

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Title

THE PREDICTION OF SOME PROPERTIESOF POLYETHYLENEGLYCOLS WITH GRAPH THEORY

Author(s)

RAHMATI M. | MOHAMMADINASAB E. | Issue Writer Certificate

Keywords

GRAPH THEORY

POLYETHYLENE GLYCOLS

THERMODYNAMICS PROPERTIES

Abstract

IN THIS RESEARCH, IN THE FIRST STEP: THERMODYNAMIC PROPERTIES SUCH AS ENTROPY (DS/KJMOL-1K-1), THERMAL ENERGY (DETH/KJMOL-1) AND SPECIFIC HEAT CAPACITY AT CONSTANT VOLUME (CV/KJMOL-1 K-1) OF 11 DIFFERENT TYPES OF POLYETHYLENE GLYCOLS C2NH4N+2ON+1 (N: 1-11) BY USE OF THE GAUSSIAN 98 PROGRAM AT THE HARTREE-FOCK (HF) METHOD ON 3-21G BASIS SET ARE COMPUTED. IN THE SECOND STEP: TOPOLOGICAL INDICES SUCH AS RANDIC (X), ZAGREB (M1), SCHULTZ (MTI) AND WIENER (W) FOR ABOVE MENTIONED MOLECULES ARE CALCULATED. IN THE THIRD STEP: REGRESSION IS PERFORMED AND THE RELATIONSHIP OF MENTIONED THERMODYNAMIC PROPERTIES WITH ABOVE TOPOLOGICAL INDICES WAS STUDIED. THE DATA ARE SHOWED THAT: 1) THE VALUES OF ΔSUDECREASEU BY INCREASING NUMBER OF CARBONS AND INCREASING VALUES OF X, M1, MTI, W INDICES OF THE POLYETHYLENE GLYCOLS. THE VALUES OF DETH AND CV INCREASE BY INCREASING NUMBER OF CARBONS AND INCREASING THE VALUES OF ABOVE INDICES OF SAME POLYETHYLENE GLYCOLS.2) LINEAR DIAGRAMS OF DS, DETH, CV VERSUS THE TOPOLOGICAL INDICES ARE DRAWN AND LINEAREQUATIONS WAS DEFINED AND IS CHARACTERIZED THE VALUES OF R2 IS ACCEPTABLE. (NEAR TO 1). THE LAST STEP: QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) SUBJECTS WERE STUDIED AND THE RESULTS OF QUANTUM CALCULATION FOR UNKNOWN MOLECULES WERE COMPARED WITH THE RESULTS OF GRAPH THEORY CALCULATIONS AND IS REPRESENTED WELL-RELATED OF THE VALUES DS, WITH X, M1, W, MTI INDICES RESPECTIVELY, THEREFORE X IS THE BEST INDEX FOR PREDICTING THE VALUES OF DS. THE VALUES OF DETH HAS GOOD CORRELATION FIRST WITH M1, X, W, MTI INDICES RESPECTIVELY, THEREFORE M1 IS THE BEST INDEX FOR PREDICTING THE VALUES OF ΔETH. THE VALUES OF CV HAS GOOD CORRELATION FIRST WITH X, M1, MTI, W INDICES RESPECTIVELY, THEREFORE X IS THE BEST INDEX FOR PREDICTING THE VALUES OF CV. THE INSTRUCTIVE EXAMPLE IS DIRECTED TO THE DESIGN OF THE STRUCTURE-PROPERTY MODEL FOR PREDICTING THE THERMODYNAMIC PROPERTIES OF THE POLYETHYLENE GLYCOLS WHICH ARE DISCUSSED HERE.

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APA: Copy

RAHMATI, M., & MOHAMMADINASAB, E.. (2014). THE PREDICTION OF SOME PROPERTIESOF POLYETHYLENEGLYCOLS WITH GRAPH THEORY. IRANIAN SEMINAR OF ORGANIC CHEMISTRY. SID. https://sid.ir/paper/913342/en

Vancouver: Copy

RAHMATI M., MOHAMMADINASAB E.. THE PREDICTION OF SOME PROPERTIESOF POLYETHYLENEGLYCOLS WITH GRAPH THEORY. 2014. Available from: https://sid.ir/paper/913342/en

IEEE: Copy

M. RAHMATI, and E. MOHAMMADINASAB, “THE PREDICTION OF SOME PROPERTIESOF POLYETHYLENEGLYCOLS WITH GRAPH THEORY,” presented at the IRANIAN SEMINAR OF ORGANIC CHEMISTRY. 2014, [Online]. Available: https://sid.ir/paper/913342/en

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