DENSITY FUNCTIONAL THEORY STUDY OF NQR OF POLYETHYLENE GLYCOL

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Noorani Narmin; Mohammadi Aghdam Sarvin

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Seminar Paper

Paper Information

Seminar: INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY
Year:2014 | Issue:11

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Title

DENSITY FUNCTIONAL THEORY STUDY OF NQR OF POLYETHYLENE GLYCOL

Author(s)

Noorani Narmin | Mohammadi Aghdam Sarvin | Issue Writer Certificate

Keywords

DFT

HYDROGEN BOND

NQR

ELECTRIC FIELD GRADIENT

POLYVINYLPYRROLIDONE (PVP)

Abstract

HYDROGEN-BONDING EFFECTS BETWEEN POLYVINYLPYRROLIDONE (PVP), PVP (C6H9NO)N AND WATER, PVP-W, WERE STUDIED USING CALCULATED ELECTRIC FIELD GRADIENT (EFG) FOR OXEGEN AND HYDROGEN NUCLEI VIA DENSITY FUNCTIONAL THEORY. THE CALCULATIONS WERE CARRIED OUT AT THE B3LYP AND B3PW91 LEVELS WITH THE 6-311+G* BASIS SET VIA THE GAUSSIAN 03 PACKAGE. NUCLEAR QUADRUPLE COUPLING CONSTANTS, C (Q), AND ASYMMETRY PARAMETERS, H(Q), ARE REPORTED FOR 17O AND 2H IN PVP AND PVP-W. IT WAS SHOWN THAT BOTH EFG TENSORS ARE SENSITIVE TO HYDROGEN-BONDING INTERACTIONS, NQR PARAMETERS OF 17O AND 2H UNDERGO SIGNIFICANT CHANGES FROM PVP TO PVP-W AND CALCULATING BOTH TENSORS IS AN ADVANTAGE LOWER VALUES OF QUADRUPOLE COUPLING CONSTANTS OF ASYMMETRY PARAMETERS IN THE PVP-W. THE DIFFERENCE IN THE QUADRUPOLE COUPLING CONSTANT C (Q) BETWEEN PVP AND PVP-W WAS ANALYZED IN DETAIL AND HB MIGHT BE IMPORTANT FACTORS IN THE INTERACTION BETWEEN PVP AND WATER.

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APA: Copy

Noorani, Narmin, & Mohammadi Aghdam, Sarvin. (2014). DENSITY FUNCTIONAL THEORY STUDY OF NQR OF POLYETHYLENE GLYCOL. INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY. SID. https://sid.ir/paper/917841/en

Vancouver: Copy

Noorani Narmin, Mohammadi Aghdam Sarvin. DENSITY FUNCTIONAL THEORY STUDY OF NQR OF POLYETHYLENE GLYCOL. 2014. Available from: https://sid.ir/paper/917841/en

IEEE: Copy

Narmin Noorani, and Sarvin Mohammadi Aghdam, “DENSITY FUNCTIONAL THEORY STUDY OF NQR OF POLYETHYLENE GLYCOL,” presented at the INTERNATIONAL SEMINAR ON POLYMER SCIENCE AND TECHNOLOGY. 2014, [Online]. Available: https://sid.ir/paper/917841/en

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