TY - JOUR
T1 - A candidate for an ion pair in the vapor phase
T2 - Proton transfer in complexes R3N - HX
AU - Brciz, A.
AU - Karpfen, A.
AU - Lischka, H.
AU - Schuster, P.
N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1984/10/1
Y1 - 1984/10/1
N2 - Large-scale ab initio calculations have been performed on the complexes NH3·HCl, NH3·HBr, CH3NH2·HCl and CH3NH2·HBr. Two-dimensional energy surfaces as a function of RN---X and RHX have been scanned in order to explore the possibility for the formation of stable vapor-phase ion-pair complexes. While the complexes NH3·HCl, NH3·HBr and CH3NH2·HCl are still of the neutral type, the ionic form CH3NH3+·Br+ is energetically slightly more favourable than the neutral-type complex. Further increase in base strength of the amine will result in stable ionic amine HX complexes in the vapor phase.
AB - Large-scale ab initio calculations have been performed on the complexes NH3·HCl, NH3·HBr, CH3NH2·HCl and CH3NH2·HBr. Two-dimensional energy surfaces as a function of RN---X and RHX have been scanned in order to explore the possibility for the formation of stable vapor-phase ion-pair complexes. While the complexes NH3·HCl, NH3·HBr and CH3NH2·HCl are still of the neutral type, the ionic form CH3NH3+·Br+ is energetically slightly more favourable than the neutral-type complex. Further increase in base strength of the amine will result in stable ionic amine HX complexes in the vapor phase.
UR - http://www.scopus.com/inward/record.url?scp=0001573858&partnerID=8YFLogxK
U2 - 10.1016/0301-0104(84)85061-2
DO - 10.1016/0301-0104(84)85061-2
M3 - Article
AN - SCOPUS:0001573858
VL - 89
SP - 337
EP - 343
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 3
ER -