PMID- 15999385
OWN - NLM
STAT- MEDLINE
DCOM- 20070109
LR  - 20131121
IS  - 1439-4235 (Print)
IS  - 1439-4235 (Linking)
VI  - 6
IP  - 8
DP  - 2005 Aug 12
TI  - Gas-phase structure of N,N-dimethylglycine.
PG  - 1559-66
AB  - Three conformers of the neutral amino acid N,N-dimethylglycine [(CH3)2NCH2COOH] 
      were detected in a supersonic expansion by a combination of laser ablation (LA) 
      and molecular-beam Fourier transform microwave (MB-FTMW) spectroscopy. A 
      bifurcated methyl-to-carbonyl (C--HO==C) weak intramolecular hydrogen bond might 
      stabilise the most stable conformer of C(s) symmetry. The second most stable 
      conformer of C1 symmetry has a hydrogen bond between the hydroxyl group and the 
      lone pair at the nitrogen atom (NH--O). The r(s) and r0 structures were derived 
      for this conformer from the rotational data for the parent and six minor 13C, 15N 
      and OD isotopomers. A third conformer exhibits a cis-carboxyl functional group 
      and C1 symmetry. Ab initio MP2/6-311++G(d,p) predictions of the spectroscopic 
      parameters were useful in analysing the spectra. In particular, the agreement of 
      the nuclear quadrupole coupling constants with those calculated was conclusive in 
      identifying the different conformers.
FAU - Lesarri, Alberto
AU  - Lesarri A
AD  - Grupo de Espectroscopia Molecular (GEM), Departamento de Quimica Fisica y Quimica 
      Inorganica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, 
      Spain. jlalonso@qf.uva.es
FAU - Cocinero, Emilio J
AU  - Cocinero EJ
FAU - Lopez, Juan C
AU  - Lopez JC
FAU - Alonso, Jose L
AU  - Alonso JL
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - Germany
TA  - Chemphyschem
JT  - Chemphyschem : a European journal of chemical physics and physical chemistry
JID - 100954211
RN  - 0 (Gases)
RN  - 7797M4CPPA (dimethylglycine)
RN  - Z711V88R5F (Sarcosine)
SB  - IM
MH  - Gases
MH  - Hydrogen Bonding
MH  - Models, Chemical
MH  - Molecular Structure
MH  - Rotation
MH  - Sarcosine/*analogs & derivatives/chemistry
MH  - Sensitivity and Specificity
MH  - Spectroscopy, Fourier Transform Infrared
EDAT- 2005/07/07 09:00
MHDA- 2007/01/11 09:00
CRDT- 2005/07/07 09:00
PHST- 2005/07/07 09:00 [pubmed]
PHST- 2007/01/11 09:00 [medline]
PHST- 2005/07/07 09:00 [entrez]
AID - 10.1002/cphc.200500103 [doi]
PST - ppublish
SO  - Chemphyschem. 2005 Aug 12;6(8):1559-66. doi: 10.1002/cphc.200500103.