PMID- 18698750
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20081021
LR  - 20080902
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 112
IP  - 35
DP  - 2008 Sep 4
TI  - Intermolecular HH vibrations of dihydrogen bonded complexes H3EH(-)...HOR in the 
      low-frequency region: theory and IR spectra.
PG  - 8198-204
LID - 10.1021/jp804303j [doi]
AB  - The results of DFT calculations of harmonic and anharmonic frequencies of the 
      dihydrogen bonded (DHB) complexes H 3EH (-)...HOR (E = B, Al, Ga and HOR = CH 
      3OH, CF 3CH 2OH) in gas phase and in low polar medium (by CPCM model) in 
      comparison with the partners are presented. Normal coordinate analysis of the 
      low-frequency modes was carried out to assign the new vibrations induced by DHB 
      formation by the potential energy distribution values. Among them, the 
      intermolecular H...H stretching vibrations only have individual modes. The 
      influence of central atom mass and isotope and the strength of the proton donor 
      effects were determined. The systems convenient for IR studies were chosen from 
      the calculation predictions. The spectral investigation was made on the BH 4 
      (-)/ROH complexes (ROH = CH 2FCH 2OH (MFE), CF 3CH 2OH (TFE), (CF 3) 2CHOH 
      (HFIP)). The results of temperature dependence, isotope substitution, and 
      influence of the proton-donor strength studies agree with the theoretical 
      conclusions. Combination of experimental and theoretical approaches allowed 
      determining for the first time the intermolecular stretching mode characterizing 
      intrinsic DHB vibrations.
FAU - Filippov, Oleg A
AU  - Filippov OA
AD  - A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of 
      Sciences, Vavilov Street 28, 119991 Moscow, Russia.
FAU - Tsupreva, Victoria N
AU  - Tsupreva VN
FAU - Epstein, Lina M
AU  - Epstein LM
FAU - Lledos, Agusti
AU  - Lledos A
FAU - Shubina, Elena S
AU  - Shubina ES
LA  - eng
PT  - Journal Article
DEP - 20080813
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2008/08/14 09:00
MHDA- 2008/08/14 09:01
CRDT- 2008/08/14 09:00
PHST- 2008/08/14 09:00 [pubmed]
PHST- 2008/08/14 09:01 [medline]
PHST- 2008/08/14 09:00 [entrez]
AID - 10.1021/jp804303j [doi]
PST - ppublish
SO  - J Phys Chem A. 2008 Sep 4;112(35):8198-204. doi: 10.1021/jp804303j. Epub 2008 Aug 
      13.