TY - JOUR
T1 - The singlet-triplet gap of the halonitrenium ions NHX+, NX 2+ and the halocarbenes CHX, CX2 (X = F, Cl, Br, I)
AU - Gobbi, Alberto
AU - Frenking, Gernot
PY - 1993
Y1 - 1993
N2 - Ab initio studies at the MP4/6-311 G(2df)//MP2/6-31 G(D) level of theory using effective core potentials for Br and I predict, that halonitrenium ions Nx2+ and NHX+ (X = F, Cl, Br, I) have a ( 1A1) singlet ground state and a singlet-triplet gap between 57-12 for NX2+ and 8-4 kcal mol-1 (1 cal = 4.184 J) for NHX+; a comparison of experimental and theoretical results of the isoelectronic carbenes shows that the theoretical level is quite reliable.
AB - Ab initio studies at the MP4/6-311 G(2df)//MP2/6-31 G(D) level of theory using effective core potentials for Br and I predict, that halonitrenium ions Nx2+ and NHX+ (X = F, Cl, Br, I) have a ( 1A1) singlet ground state and a singlet-triplet gap between 57-12 for NX2+ and 8-4 kcal mol-1 (1 cal = 4.184 J) for NHX+; a comparison of experimental and theoretical results of the isoelectronic carbenes shows that the theoretical level is quite reliable.
UR - http://www.scopus.com/inward/record.url?scp=37049073079&partnerID=8YFLogxK
U2 - 10.1039/C39930001162
DO - 10.1039/C39930001162
M3 - 文章
AN - SCOPUS:37049073079
SN - 0022-4936
SP - 1162
EP - 1164
JO - Chemical Communications
JF - Chemical Communications
IS - 14
ER -