PMID- 20364853
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20110208
LR  - 20101021
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 114
IP  - 42
DP  - 2010 Oct 28
TI  - Formation of semi-covalent bond in [(N(2)O)(n)H(2)O](+) (n = 2-7) cluster ions 
      studied by IR spectroscopy.
PG  - 11037-42
LID - 10.1021/jp100336h [doi]
AB  - IR photodissociation (IRPD) spectra of [(N(2)O)(n)H(2)O](+) with n = 2-7 are 
      measured in the 1100-3800 cm(-1) region. The IRPD spectra show the nu(1) and nu(3) 
      vibrations of the N(2)O components at around 1250 and 2200 cm(-1) and the OH 
      stretching vibrations of the H(2)O part in the 2400-3800 cm(-1) region. In the OH 
      stretching region, the IRPD spectrum of the [(N(2)O)(2)H(2)O](+) ion shows a 
      sharp band at 3452 cm(-1) and a broad one at  approximately 2700 cm(-1), which are assignable 
      to the stretching vibrations of the free and hydrogen-bonded OH groups, 
      respectively. The IRPD spectrum of the [(N(2)O)(3)H(2)O](+) ion displays no band 
      of the free OH stretching vibration; the solvent N(2)O molecules are 
      preferentially hydrogen-bonded to the OH groups. In parallel, the geometry 
      optimization and the vibrational analysis are carried out at the 
      B3LYP/6-311++G(d,p) level of theory. Comparison of the IRPD spectra with the 
      calculated IR spectra suggests that the [(N(2)O)(n)H(2)O](+) cluster ions have an 
      (N(2)O.H(2)O)(+) ion core, in which the positive charge is delocalized over the 
      H(2)O and N(2)O components and that an intermolecular semicovalent bond is formed 
      between the oxygen atoms of H(2)O and N(2)O through the charge resonance 
      interaction. In the clusters larger than n = 3, two solvent N(2)O molecules are 
      strongly hydrogen-bonded to the OH groups, and the other ones are weakly bound to 
      the ion core. The band position of the nu(1) vibration of the solvent N(2)O 
      molecules suggests that the oxygen end of the solvent molecules is bonded to the 
      ion core.
FAU - Matsushima, Ryoko
AU  - Matsushima R
AD  - Department of Chemistry, Graduate School of Science, Hiroshima University, 
      Higashi-Hiroshima, Hiroshima 739-8526, Japan.
FAU - Ebata, Takayuki
AU  - Ebata T
FAU - Inokuchi, Yoshiya
AU  - Inokuchi Y
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2010/04/07 06:00
MHDA- 2010/04/07 06:01
CRDT- 2010/04/07 06:00
PHST- 2010/04/07 06:00 [entrez]
PHST- 2010/04/07 06:00 [pubmed]
PHST- 2010/04/07 06:01 [medline]
AID - 10.1021/jp100336h [doi]
PST - ppublish
SO  - J Phys Chem A. 2010 Oct 28;114(42):11037-42. doi: 10.1021/jp100336h.