META-PHENYLENEDINITRENE AND PARA-PHENYLENEDINITRENE - AN AB-INITIO COMPUTATIONAL STUDY

Authors
ICHIMURA AS LAHTI PM
Citation
As. Ichimura et Pm. Lahti, META-PHENYLENEDINITRENE AND PARA-PHENYLENEDINITRENE - AN AB-INITIO COMPUTATIONAL STUDY, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 232, 1993, pp. 393-400
Citations number
23
Categorie Soggetti
Crystallography
Journal title
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals → ACNP
ISSN journal
1058725X
Volume
232
Year of publication
1993
Pages
393 - 400
Database
ISI
SICI code
1058-725X(1993)232:<393:MAP-AA>2.0.ZU;2-D
Abstract
Geometry optimizations and MRSDCI calculations were performed on the i someric compounds m- and p-phenylenedinitrene (1 a and 2) employing ba sis sets of up to DZP in quality. The ground state of 1 a was predicte d to be a quintet in agreement with experiment. The quinoid form of 2 is predicted to be the ground state structure in agreement with recent experiments and has near degenerate triplet and singlet states.