Paper Title:
Quantum Chemical Calculation on 1H NMR Chemical Shifts of PMMA/PVPh Blends
  Abstract

Prediction of chemical shifts using quantum chemical calculation is helpful for assigning nuclear magnetic resonance (NMR) spectra, and very important in structure determination. In this paper, we calculated 1H chemical shifts (δH) of poly (methyl methacrylate) (PMMA), poly (4-vinyl phenol) (PVPh) and their polymer blends. Density functional theory (DFT) was used to computeδH of hydroxyl groups (OH) for both PVPh homopolymer and PMMA/PVPh polymer blends. The calculated values forδH of OH groups with or without forming hydrogen bonds agreed reasonably well with the experimental values. It was found that the δH of OH groups moved downfield when they formed hydrogen bonds with both other OH groups and carbonyl groups (C=O). The simulated solid state 1H NMR spectra based on the B3LYP // GIAO method yielded results for the PMMA, PVPh and PMMA/PVPh, showed excellent agreement with the experimental results. It indicates that the 1H NMR spectra are influenced by the main-chain conformations and the hydrogen bond types.

  Info
Periodical
Advanced Materials Research (Volumes 301-303)
Chapter
Chapter 1: Material Science and Technology
Edited by
Riza Esa and Yanwen Wu
Pages
263-268
DOI
10.4028/www.scientific.net/AMR.301-303.263
Citation
W. G. Fu, L. Chen, B. H. Li, P. C. Sun, "Quantum Chemical Calculation on 1H NMR Chemical Shifts of PMMA/PVPh Blends", Advanced Materials Research, Vols. 301-303, pp. 263-268, 2011
Online since
July 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Zhan Ling Lu, Chang Qing Wang, Ning Yao, Yu Jia, Bing Lin Zhang
Abstract:In this paper it had been observed experimentally that hydrogen adsorption on nano-structure sp2-bonded amorphous carbon film, which was...
701
Authors: Rui Ting Xue, Shou Gang Chen, Guan Hui Gao, Yan Sheng Yin
Abstract:The complex {1,1’-[ o-phenylenebis (nitrilomethylidyne) ] di-2-naphtholato} copper(II) was optimized by the DFT method at B3LYP/LANL2DZ...
2207
Authors: Yuan Ru Guo, Qing Jiang Pan
Optical/Electronic/Magnetic Materials
Abstract:A series of rhodium-based complexes were explored theoretically to understand their application in optical materials and potential...
2288
Authors: Mohamed Larbi Medjroubi, Ouarda Brihi, Noudjoud Hamdouni, Ali Boudjada, Jean Meinnel
Chapter II: Characterizations Techniques and Properties
Abstract:The crystal structure of Dibromonitrotoluen (DBNT) obtained at the ambient temperature 293k from the X-ray diffraction crystallizes in the...
209
Authors: Fan Yang, Bo Wei Chen
Chapter 3: Modeling, Analysis and Simulation
Abstract:The substitution of carbazole with alkyl chains on the bay regions led to excellent semiconductor carbazole derivatives. In the present...
955