Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

Akihiro Ito; Hiroki Miyajima; Kazunari Yoshizawa; Kazuyoshi Tanaka; Tokio Yamabe

doi:10.1016/s0379-6779(97)80433-x

Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

Akihiro Ito, Hiroki Miyajima, Kazunari Yoshizawa, Kazuyoshi Tanaka, Tokio Yamabe

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 1²⁺ and 2²⁺ were quite different from each other. In the planar C_2v geometry, the singlet-triplet splittings (ΔE_S-T) of 1²⁺ and 2²⁺ were calculated to be 0.7 and 12.5 kcal/mol, respectively, at the CASPT2 level. m-1,3,5-triazinediyl is another effective ferromagnetic coupler for the aza-substituted systems.

Original language	English
Pages (from-to)	1777-1778
Number of pages	2
Journal	Synthetic Metals
Volume	85
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(97)80433-x
Publication status	Published - Mar 15 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/s0379-6779(97)80433-x

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title = "Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals",

abstract = "Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 12+ and 22+ were quite different from each other. In the planar C2v geometry, the singlet-triplet splittings (ΔES-T) of 12+ and 22+ were calculated to be 0.7 and 12.5 kcal/mol, respectively, at the CASPT2 level. m-1,3,5-triazinediyl is another effective ferromagnetic coupler for the aza-substituted systems.",

author = "Akihiro Ito and Hiroki Miyajima and Kazunari Yoshizawa and Kazuyoshi Tanaka and Tokio Yamabe",

note = "Funding Information: work of Education, was supported Science University-Industry Fellowships calculations for Chemical",

year = "1997",

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doi = "10.1016/s0379-6779(97)80433-x",

language = "English",

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T1 - Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

AU - Ito, Akihiro

AU - Miyajima, Hiroki

AU - Yoshizawa, Kazunari

AU - Tanaka, Kazuyoshi

AU - Yamabe, Tokio

N1 - Funding Information: work of Education, was supported Science University-Industry Fellowships calculations for Chemical

PY - 1997/3/15

Y1 - 1997/3/15

N2 - Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 12+ and 22+ were quite different from each other. In the planar C2v geometry, the singlet-triplet splittings (ΔES-T) of 12+ and 22+ were calculated to be 0.7 and 12.5 kcal/mol, respectively, at the CASPT2 level. m-1,3,5-triazinediyl is another effective ferromagnetic coupler for the aza-substituted systems.

AB - Ab initio MO calculations of m-phenylenediamine (1) and 2,4-diamino-1,3,5-triazine (2) dication diradicals, which are the model molecules of two possible high-spin polymers (poly(m-aniline) and poly(imino-1,3,5-triazinediyl) cation radicals), have been carried out with the 6-31G* basis set at the ROHF, GVB and CASSCF levels. In accordance with qualitative MO considerations, the electronic structures of 12+ and 22+ were quite different from each other. In the planar C2v geometry, the singlet-triplet splittings (ΔES-T) of 12+ and 22+ were calculated to be 0.7 and 12.5 kcal/mol, respectively, at the CASPT2 level. m-1,3,5-triazinediyl is another effective ferromagnetic coupler for the aza-substituted systems.

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AN - SCOPUS:0031074423

SN - 0379-6779

VL - 85

SP - 1777

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JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals

Abstract

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