Conformational Structure of Chloromethyldichlorophosphines
Keyword(s):
Set Up
◽
IThe 35Cl nuclear quadrupole resonances (77 K) and ab initio calculations of trichloromethyldichlorophosphine () show that it exists in the chess conformation form. The barrier to internal rotation about the P-C bond in I at the RHF/6-31++ G(d,p) level equals to 38.1 kJ mol-1. In chloromethyldichlorophosphine (II) the extension of the basis set up to the RHF/6-311++G(df, pd) level does not improve the description of the most preferable gauche-conformation; only if electron correlation (at the MP2 level) is taken into account the results are in a good agreement with experimental data.
1992 ◽
Vol 47
(1-2)
◽
pp. 203-216
◽
1995 ◽
Vol 55
(3)
◽
pp. 213-225
◽
1994 ◽
Vol 226
(3-4)
◽
pp. 405-412
◽
Keyword(s):
1998 ◽
Vol 109
(12)
◽
pp. 4745-4757
◽
Basis Set and Electron Correlation Effects on ab Initio Calculations of Cation-π/H-Bond Stair Motifs
2003 ◽
Vol 107
(32)
◽
pp. 6249-6258
◽
Keyword(s):
1998 ◽
Vol 53
(9)
◽
pp. 991-996
◽