PMID- 33876981
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210729
IS  - 1943-3530 (Electronic)
IS  - 0003-7028 (Linking)
VI  - 75
IP  - 8
DP  - 2021 Aug
TI  - Attenuated Total Reflection-Far-Ultraviolet Spectroscopy and Quantum Chemical 
      Calculations of the Electronic Structure of the Top Surface and Bulk of 
      Polyethylenes with Different Crystallinities.
PG  - 971-979
LID - 10.1177/00037028211013425 [doi]
AB  - In this study, we explored the electronic structure of the surfaces of 
      polyethylene samples having different crystallinities using attenuated total 
      reflection (ATR) far-ultraviolet (FUV) spectroscopy and quantum chemical 
      calculations. Specifically, the ATR-FUV spectra of five types of high-density 
      polyethylene (HDPE), six types of linear low-density PE (LLDPE), and seven types 
      of low-density PE (LDPE) were obtained. All the spectra contained an intense band 
      near 156 nm and a broad band between 180 and 190 nm. Transmission spectra were 
      obtained for the thin-film (30 microm) PE samples between 165 and 250 nm. In this 
      region, the HDPE films show very low-intensity bands. In contrast, the 
      transmission spectra of the LLDPE and LDPE samples yielded weak-to-medium and 
      medium-intensity bands around 180-190 nm, respectively. In addition, to 
      understand the differences in the absorption spectra among the PEs observed, we 
      simulated the spectra of n-pentane as a PE crystal model using time-dependent 
      density functional theory and found that the common intense band at 156 nm is due 
      to the sigma (C(2p)-H)-->Rydberg 3s, 3p transition. The absorption bands near 
      180-190 nm may correspond to aggregates of numerous molecular chains in the 
      amorphous parts of the LLDPE and LDPE samples.
FAU - Morisawa, Yusuke
AU  - Morisawa Y
AUID- ORCID: 0000-0001-7109-7047
AD  - Department of Chemistry, School of Science and Engineering, 12872Kindai 
      University, Higashi-Osaka City, Japan.
FAU - Tanimura, Erika
AU  - Tanimura E
AD  - Department of Chemistry, School of Science and Technology, Kwansei Gakuin 
      University, Hyogo, Japan.
FAU - Ehara, Masahiro
AU  - Ehara M
AD  - Research Center for Computational Science, Institute of Molecular Science, 
      Okazaki, Japan.
FAU - Sato, Harumi
AU  - Sato H
AD  - Graduate School of Human Development and Environment, 12885Kobe University, Kobe, 
      Japan.
LA  - eng
PT  - Journal Article
DEP - 20210513
PL  - United States
TA  - Appl Spectrosc
JT  - Applied spectroscopy
JID - 0372406
SB  - IM
OTO - NOTNLM
OT  - ATR
OT  - Attenuated total reflection spectroscopy
OT  - FUV
OT  - far-ultraviolet spectroscopy
OT  - polyethylene
OT  - sigma orbital
EDAT- 2021/04/21 06:00
MHDA- 2021/04/21 06:01
CRDT- 2021/04/20 12:11
PHST- 2021/04/21 06:00 [pubmed]
PHST- 2021/04/21 06:01 [medline]
PHST- 2021/04/20 12:11 [entrez]
AID - 10.1177/00037028211013425 [doi]
PST - ppublish
SO  - Appl Spectrosc. 2021 Aug;75(8):971-979. doi: 10.1177/00037028211013425. Epub 2021 
      May 13.