Premium
Polymerized cellulose building blocks: relative energy, electronic property, and reactivity from quantum chemical approach
Author(s) -
Bai Hongcun,
Wu Yuhua,
Wang Liqiong,
Ma Yulong,
Ji Yongqiang
Publication year - 2015
Publication title -
polymers for advanced technologies
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.61
H-Index - 90
eISSN - 1099-1581
pISSN - 1042-7147
DOI - 10.1002/pat.3617
Subject(s) - cellulose , reactivity (psychology) , polymerization , materials science , density functional theory , quantum chemical , polymer , electronic structure , electron affinity (data page) , polymer chemistry , degree of polymerization , chemical engineering , computational chemistry , organic chemistry , molecule , chemistry , composite material , medicine , alternative medicine , pathology , engineering
This work presented quantum chemical studies of the polymerized cellulose building blocks based on Kohn–Sham density functional theory. The relative energy, electronic property, and reactivity of the polymerized cellulose fragments with various sizes were investigated. According to the cohesive energy, the cellulose polymers with longer chains were energetically more favorable. The hydration energies were all positive and exhibited a nearly linear enhancement as the elongation of polymerized cellulose fragments. The electronic properties of the cellulose chains with various sizes were discussed based on the frontier molecular orbital theory. Besides, the reactivity of the polymerized cellulose building blocks was also investigated based on ionization potential, electron affinity energy, and the Fukui function. Copyright © 2015 John Wiley & Sons, Ltd.