PMID- 26230844
OWN - NLM
STAT- MEDLINE
DCOM- 20160523
LR  - 20150820
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 119
IP  - 33
DP  - 2015 Aug 20
TI  - Hydrogen Bond Formation between the Carotenoid Canthaxanthin and the Silanol 
      Group on MCM-41 Surface.
PG  - 10488-95
LID - 10.1021/acs.jpcb.5b05645 [doi]
AB  - The formation of one or two hydrogen bonds (H-bonds) between canthaxanthin (CAN), 
      a dye, and the silanol group(s) on the MCM-41 surface has been studied by density 
      functional theory (DFT) calculations and calorimetric experiments. It was found 
      that the formation of the H-bond(s) stabilized the CAN molecule more than its 
      radical cation (CAN(*+)). The charge distribution, bond lengths, and the HOMO and 
      LUMO energies of CAN are also affected. The formation of the H-bond(s) explains 
      the lower photoinduced electron transfer efficiency of CAN imbedded in Cu-MCM-41 
      versus that for beta-carotene (CAR) imbedded in Cu-MCM-41 where complex formation 
      with Cu(2+) dominates. These calculations show that to achieve high electron 
      transfer efficiency for a dye-sensitized solar cell, H-bonding between the dye 
      and the host should be avoided.
FAU - Gao, Yunlong
AU  - Gao Y
FAU - Xu, Dayong
AU  - Xu D
FAU - Kispert, Lowell D
AU  - Kispert LD
AD  -  section signDepartment of Chemistry, University of Alabama, Box 870336, Tuscaloosa, Alabama 
      35487, United States.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20150810
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 0 (MCM-41)
RN  - 0 (Silanes)
RN  - 079V3J9O3X (silanol)
RN  - 1364PS73AF (Acetone)
RN  - 4C3C6403MU (Canthaxanthin)
RN  - 7631-86-9 (Silicon Dioxide)
SB  - IM
MH  - Acetone/chemistry
MH  - Canthaxanthin/*chemistry
MH  - Electron Transport
MH  - Hydrogen Bonding
MH  - Models, Molecular
MH  - Molecular Conformation
MH  - Quantum Theory
MH  - Silanes/*chemistry
MH  - Silicon Dioxide/*chemistry
MH  - Surface Properties
EDAT- 2015/08/01 06:00
MHDA- 2016/05/24 06:00
CRDT- 2015/08/01 06:00
PHST- 2015/08/01 06:00 [entrez]
PHST- 2015/08/01 06:00 [pubmed]
PHST- 2016/05/24 06:00 [medline]
AID - 10.1021/acs.jpcb.5b05645 [doi]
PST - ppublish
SO  - J Phys Chem B. 2015 Aug 20;119(33):10488-95. doi: 10.1021/acs.jpcb.5b05645. Epub 
      2015 Aug 10.