Structural and electronic properties of MTA

Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.542, pp.95-99, 2001 (SCI-Expanded) identifier identifier


The structural and electronic properties of mellitic trianhydride (MTA) have been investigated by performing semiempirical (AM1, PM3, MNDO3) and ab initio molecular orbital self-consistent field calculations. The density of states and the IR spectrum of MTA have been calculated. It has been found that the isolated MTA molecule has a planar structure, and that it is exothermic. (C) 2001 Elsevier Science B.V. All rights reserved.