PMID- 21339711
OWN - NLM
STAT- MEDLINE
DCOM- 20110427
LR  - 20211020
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 16
IP  - 2
DP  - 2011 Feb 21
TI  - Effects of bentonite on p-methoxybenzyl acetate: a theoretical model for 
      oligomerization via an electrophilic-substitution mechanism.
PG  - 1761-75
LID - 10.3390/molecules16021761 [doi]
AB  - Tonsil Actisil FF, a commercial bentonitic clay, promotes the formation of a 
      series of electrophilic-aromatic-substitution products from para-methoxybenzyl 
      acetate in carbon disulfide. The molecules obtained correspond to linear isomeric 
      dimers, trimers, tetramers and a pentamer, according to their spectroscopic data. 
      A clear indication of the title mechanistic pathway for the oligomerization 
      growth was obtained from the analysis of a set of computational-chemistry 
      calculations using the density-functional-theory level B3LYP/6-311++G(d,p). The 
      corresponding conclusions were based on the computed dipole moments, the 
      HOMO/LUMO distributions, and a natural-populations analysis of the studied 
      molecules.
FAU - Salmon, Manuel
AU  - Salmon M
AD  - Instituto de Quimica de la Universidad Nacional Autonoma de Mexico, Circuito 
      Exterior, Ciudad Universitaria Coyoacan 04510, Mexico, D.F., Mexico. 
      salmon@unam.mx
FAU - Miranda, Rene
AU  - Miranda R
FAU - Nicolas-Vazquez, Ines
AU  - Nicolas-Vazquez I
FAU - Vargas-Rodriguez, Yolanda Marina
AU  - Vargas-Rodriguez YM
FAU - Cruz-Borbolla, Julian
AU  - Cruz-Borbolla J
FAU - Medrano, Maria Isabel
AU  - Medrano MI
FAU - Morales-Serna, Jose Antonio
AU  - Morales-Serna JA
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20110221
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
RN  - 0 (Acetates)
RN  - 1302-78-9 (Bentonite)
SB  - IM
MH  - Acetates/*chemistry
MH  - Bentonite/*chemistry
MH  - Computer Simulation
MH  - *Models, Theoretical
MH  - Molecular Structure
PMC - PMC6259743
EDAT- 2011/02/23 06:00
MHDA- 2011/04/28 06:00
PMCR- 2011/02/21
CRDT- 2011/02/23 06:00
PHST- 2010/11/29 00:00 [received]
PHST- 2011/02/14 00:00 [revised]
PHST- 2011/02/15 00:00 [accepted]
PHST- 2011/02/23 06:00 [entrez]
PHST- 2011/02/23 06:00 [pubmed]
PHST- 2011/04/28 06:00 [medline]
PHST- 2011/02/21 00:00 [pmc-release]
AID - molecules16021761 [pii]
AID - molecules-16-01761 [pii]
AID - 10.3390/molecules16021761 [doi]
PST - epublish
SO  - Molecules. 2011 Feb 21;16(2):1761-75. doi: 10.3390/molecules16021761.