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The epitaxial growth of gaas using alkylarsine: Part 2. molecular orbital calculation
Author(s) -
Kikuzono Y,
Maeda T
Publication year - 1991
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.590050418
Subject(s) - chemistry , cndo/2 , molecular orbital , crystallography , computational chemistry , stereochemistry , molecule , organic chemistry
Semi‐empirical molecular orbital calculations were carried out for the compounds (C 2 H 5 ) 3 As, (C 2 H 5 ) 3 Ga and RAsH 2 (R = C 2 H 5 , i‐C 3 H 7 , i‐C 4 H 9 , and t‐C 4 H 9 ) by using the CNDO/2‐U program, and their capability of β‐elimination reaction is compared on the basis of the torsion energy to the transition state, electrostatic interactions and orbital overlapping between the central atom and the β‐hydrogen, and bond order of the metal‐carbon, and carbon‐hydrogen bond. In the comparison of (C 2 H 5 ) 3 As with (C 2 H 5 ) 3 Ga, we found that the β‐elimination of (C 2 H 5 ) 3 As could hardly be expected to take place in the thermal decomposition. The capability of β‐elimination would be smaller in C 2 H 5 AsH 2 than that in (C 2 H 5 ) 3 As. Moreover when the ethyl group is replaced by a t‐butyl group in RAsH 2 , the β‐elimination reaction appears to become more difficult and a large possibility for a radical process is suggested.