TY - JOUR
T1 - Inversion barriers in NH2X, PH2X, NHXY, and PHXY species
AU - Yabushita, Satoshi
AU - Gordon, Mark S.
N1 - Funding Information:
This work was s!!pported by a grant from the A.ir Force Office of Scientific Research (AFOSR 82-0190). The computer time made avtiulable by the North Dakota State Universily Computer Center is
PY - 1985/6/21
Y1 - 1985/6/21
N2 - Ab initio calculations are presented on the inversion barriers in mono-substituted amines and phosphines (NH2X and PH2X) and their radical analogs. As expected, using MP3/6-31G* energies, phosphine barriers are rather larger than those for the corresponding amines, and electronegative substituents increase the barriers. Cyano substitution causes a dramatic decrease in the ammonia barrier. All of the radical nitrogen species studied are predicted to have small or zero barriers, and the radical NH2O is predicted to be planar. PH2O also has a very small barrier.
AB - Ab initio calculations are presented on the inversion barriers in mono-substituted amines and phosphines (NH2X and PH2X) and their radical analogs. As expected, using MP3/6-31G* energies, phosphine barriers are rather larger than those for the corresponding amines, and electronegative substituents increase the barriers. Cyano substitution causes a dramatic decrease in the ammonia barrier. All of the radical nitrogen species studied are predicted to have small or zero barriers, and the radical NH2O is predicted to be planar. PH2O also has a very small barrier.
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U2 - 10.1016/0009-2614(85)85236-2
DO - 10.1016/0009-2614(85)85236-2
M3 - Article
AN - SCOPUS:0001652131
SN - 0009-2614
VL - 117
SP - 321
EP - 325
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -